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Structure-Based Drug Design and Structural Biology Study of Novel Nonpeptide Inhibitors of SARS-CoV Main Protease |
This entry was created with PDB-REDO version 7.00. |
From original header | |||||||
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Spacegroup | C 1 2 1 | a: 108.195 Å | b: 82.419 Å | c: 53.609 Å | α: 90.00° | β: 104.98° | γ: 90.00° |
Resolution | 2.17 Å | Reflections | 25625 | Test set | 1306 (5.1%) | ||
R | 0.2090 | R-free | 0.2480 | ||||
According to PDB-REDO | |||||||
Resolution | 2.10 Å | Reflections | 25625 | Test set | 1306 (5.1%) | ||
Twin | false | Radiation damage | N/A | ||||
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 | 0.2082 | 0.1837 |
R-free | 0.2440 | 0.2174 |
Bond length RMS Z-score | 0.513 | 0.534 |
Bond angle RMS Z-score | 0.676 | 0.751 |
Model quality | ||
Ramachandran plot normality | -1.202 39 | -0.589 57 |
Rotamer normality | -3.420 16 | -1.811 44 |
Coarse packing | -0.774 N/A | -0.740 N/A |
Fine packing | -1.280 37 | -0.943 54 |
Bump severity | 0.010 79 | 0.005 90 |
Hydrogen bond satisfaction | 0.893 44 | 0.894 44 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 9 |
Side chains flipped | 0 |
Waters removed | 17 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 73 |
Residues fitting density worse | 0 |