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Development of Broad-Spectrum Halomethyl Ketone Inhibitors Against Coronavirus Main Protease 3CLpro |
This entry was created with PDB-REDO version 7.00. |
From original header | |||||||
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Spacegroup | P 21 21 2 | a: 106.668 Å | b: 45.160 Å | c: 53.967 Å | α: 90.00° | β: 90.00° | γ: 90.00° |
Resolution | 2.70 Å | Reflections | 7522 | Test set | 0 (0.0%) | ||
R | 0.2590 | R-free | 0.3630 | ||||
According to PDB-REDO | |||||||
Resolution | 2.70 Å | Reflections | 7522 | Test set |
743 (9.9%)
|
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 | |
---|---|---|
Crystallographic refinement | ||
R | 0.3202 | 0.2447 |
R-free |
0.3842
|
0.3461 |
Bond length RMS Z-score | 0.418 | 0.574 |
Bond angle RMS Z-score | 0.592 | 0.824 |
Model quality | ||
Ramachandran plot normality | -3.080 11 | -3.481 8 |
Rotamer normality | -6.315 1 | -6.156 1 |
Coarse packing | -1.272 N/A | -1.379 N/A |
Fine packing | -2.079 9 | -2.075 10 |
Bump severity | 0.026 50 | 0.044 31 |
Hydrogen bond satisfaction | 0.813 8 | 0.791 6 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 11 |
Side chains flipped | 0 |
Waters removed | 14 |
Peptides flipped | 2 |
Chiralities fixed | 0 |
Residues fitting density better | 52 |
Residues fitting density worse | 0 |