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Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) At pH8.0 |
This entry was created with PDB-REDO version 8.00. |
From original header | |||||||
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Spacegroup | P 1 21 1 | a: 49.485 Å | b: 97.426 Å | c: 67.535 Å | α: 90.00° | β: 101.70° | γ: 90.00° |
Resolution | 2.20 Å | Reflections | 29475 | Test set | 1469 (5.0%) | ||
R | 0.2260 | R-free | 0.2530 | ||||
According to PDB-REDO | |||||||
Resolution | 2.21 Å | Reflections | 29475 | Test set | 1469 (5.0%) | 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 | 0.2211 | 0.2096 |
R-free | 0.2497 | 0.2394 |
Bond length RMS Z-score | 0.869 | 0.483 |
Bond angle RMS Z-score | 1.094 | 0.784 |
Model quality | ||
Ramachandran plot normality | -3.370 13 | -1.294 45 |
Rotamer normality | -3.943 26 | -2.299 52 |
Coarse packing | -0.223 50 | 0.160 70 |
Fine packing | -1.458 33 | -1.011 53 |
Bump severity | 0.119 9 | 0.068 14 |
Hydrogen bond satisfaction | 0.850 13 | 0.877 26 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 16 |
Side chains flipped | 0 |
Waters removed | 5 |
Peptides flipped | 3 |
Chiralities fixed | 0 |
Residues fitting density better | 0 |
Residues fitting density worse | 0 |