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Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) At pH7.6 |
This entry was created with PDB-REDO version 8.04. |
From original header | |||||||
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Spacegroup | P 1 21 1 | a: 49.294 Å | b: 97.033 Å | c: 67.781 Å | α: 90.00° | β: 101.92° | γ: 90.00° |
Resolution | 2.40 Å | Reflections | 22558 | Test set | 1080 (4.8%) | ||
R | 0.2290 | R-free | 0.2450 | ||||
According to PDB-REDO | |||||||
Resolution | 2.40 Å | Reflections | 22558 | Test set | 1080 (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 | 0.2276 | 0.2115 |
R-free | 0.2424 | 0.2466 |
Bond length RMS Z-score | 1.173 | 0.366 |
Bond angle RMS Z-score | 1.104 | 0.667 |
Model quality | ||
Ramachandran plot normality | -3.590 12 | -1.423 44 |
Rotamer normality | -3.885 20 | -1.785 55 |
Coarse packing | N/A N/A | N/A N/A |
Fine packing | N/A N/A | N/A N/A |
Bump severity | 0.000 95 | 0.000 95 |
Hydrogen bond satisfaction | N/A N/A | N/A N/A |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 14 |
Side chains flipped | 0 |
Waters removed | 1 |
Peptides flipped | 1 |
Chiralities fixed | 0 |
Residues fitting density better | 0 |
Residues fitting density worse | 0 |