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PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z1367324110 |
This entry was created with PDB-REDO version 7.34. |
From original header | |||||||
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Spacegroup | C 1 2 1 | a: 113.780 Å | b: 53.490 Å | c: 44.450 Å | α: 90.00° | β: 101.70° | γ: 90.00° |
Resolution | 1.95 Å | Reflections | 19192 | Test set | 985 (5.1%) | ||
R | 0.1820 | R-free | 0.2490 | ||||
According to PDB-REDO | |||||||
Resolution | 1.95 Å | Reflections | 19192 | Test set | 985 (5.1%) | 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 | 0.2079 | 0.2080 |
R-free | 0.2461 | 0.2589 |
Bond length RMS Z-score | 0.674 | 0.544 |
Bond angle RMS Z-score | 1.041 | 0.775 |
Model quality | ||
Ramachandran plot normality | -2.474 22 | -2.788 18 |
Rotamer normality | -2.713 45 | -2.744 44 |
Coarse packing | -0.322 45 | -0.353 43 |
Fine packing | -1.588 28 | -1.234 43 |
Bump severity | 0.009 61 | 0.006 70 |
Hydrogen bond satisfaction | 0.867 20 | 0.877 26 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 4 |
Side chains flipped | 0 |
Waters removed | 143 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 1 |
Residues fitting density worse | 0 |