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Crystal Structure Of SARS-CoV Mpro in Complex with an Inhibitor I2 |
This entry was created with PDB-REDO version 7.00. |
From original header | |||||||
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Spacegroup | P 1 21 1 | a: 50.703 Å | b: 94.737 Å | c: 66.204 Å | α: 90.00° | β: 103.04° | γ: 90.00° |
Resolution | 2.70 Å | Reflections | 15970 | Test set | 785 (4.9%) | ||
R | 0.2090 | R-free | 0.2820 | ||||
According to PDB-REDO | |||||||
Resolution | 2.70 Å | Reflections | 15970 | Test set | 785 (4.9%) | 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 | |
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Crystallographic refinement | ||
R | 0.2137 | 0.1990 |
R-free | 0.2872 | 0.2448 |
Bond length RMS Z-score | 0.396 | 0.489 |
Bond angle RMS Z-score | 0.736 | 0.751 |
Model quality | ||
Ramachandran plot normality | -4.454 4 | -2.073 21 |
Rotamer normality | -5.036 4 | -3.470 16 |
Coarse packing | -0.306 N/A | 0.134 N/A |
Fine packing | -1.286 37 | -0.735 64 |
Bump severity | 0.104 11 | 0.019 61 |
Hydrogen bond satisfaction | 0.822 10 | 0.843 15 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 12 |
Side chains flipped | 0 |
Waters removed | 18 |
Peptides flipped | 3 |
Chiralities fixed | 2 |
Residues fitting density better | 10 |
Residues fitting density worse | 0 |