Crystal structure of SARS coronavirus main protease complexed with Ac-ESTLQ-H (cocrystallization) |
This entry was created with PDB-REDO version 8.13 using the deposited PDB model version 1.4 |
From original header | |||||||
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Spacegroup | P 1 21 1 | a: 52.370 Å | b: 96.790 Å | c: 68.070 Å | α: 90.00° | β: 102.49° | γ: 90.00° |
Resolution | 1.89 Å | Reflections | 50901 | Test set | 2587 (5.1%) | ||
R | 0.1741 | R-free | 0.2348 | ||||
According to PDB-REDO | |||||||
Resolution | 1.89 Å | Reflections | 50901 | Test set | 2587 (5.1%) | ||
Twin | false | Radiation damage | 48 | ||||
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 | 0.1775 | 0.1599 |
R-free | 0.2327 | 0.2113 |
Bond length RMS Z-score | 1.527 | 0.493 |
Bond angle RMS Z-score | 1.038 | 0.672 |
Model quality | ||
Ramachandran plot normality | -1.488 42 | -0.566 68 |
Rotamer normality | -1.953 52 | -0.451 83 |
Coarse packing | -0.048 47 | -0.002 49 |
Fine packing | -1.020 52 | -0.908 57 |
Bump severity | 0.023 34 | 0.023 34 |
Hydrogen bond satisfaction | 0.860 17 | 0.854 15 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 16 |
Side chains flipped | 0 |
Waters removed | 35 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 30 |
Residues fitting density worse | 0 |