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Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) Complexed With An Inhibitor |
This entry was created with PDB-REDO version 8.04. |
From original header | |||||||
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Spacegroup | P 1 21 1 | a: 52.633 Å | b: 97.735 Å | c: 67.931 Å | α: 90.00° | β: 102.79° | γ: 90.00° |
Resolution | 2.50 Å | Reflections | 24382 | Test set | 1039 (4.3%) | ||
R | 0.2130 | R-free | 0.2310 | ||||
According to PDB-REDO | |||||||
Resolution | 2.39 Å | Reflections | 24382 | Test set | 1039 (4.3%) | ||
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 | 0.2673 | 0.1921 |
R-free | 0.3227 R-free was considered biased, the estimated unbiased R-free was used | 0.2264 |
Bond length RMS Z-score | 0.855 | 0.457 |
Bond angle RMS Z-score | 0.796 | 0.662 |
Model quality | ||
Ramachandran plot normality | -4.115 8 | -1.793 35 |
Rotamer normality | -4.050 18 | -1.817 54 |
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 | 13 |
Side chains flipped | 0 |
Waters removed | 8 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 1 |
Residues fitting density worse | 0 |