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Substrate Specificity Profiling and Identification of a New Class of Inhibitor for the Major Protease of the SARS Coronavirus |
This entry was created with PDB-REDO version 8.04. |
From original header | |||||||
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Spacegroup | P 1 21 1 | a: 52.314 Å | b: 96.798 Å | c: 67.877 Å | α: 90.00° | β: 103.19° | γ: 90.00° |
Resolution | 1.80 Å | Reflections | 60036 | Test set | 2999 (5.0%) | ||
R | 0.1700 | R-free | 0.2070 | ||||
According to PDB-REDO | |||||||
Resolution | 1.80 Å | Reflections | 60036 | Test set | 2999 (5.0%) | ||
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 | 0.2148 | 0.1669 |
R-free | 0.2440 | 0.1962 |
Bond length RMS Z-score | 1.451 | 0.437 |
Bond angle RMS Z-score | 1.022 | 0.725 |
Model quality | ||
Ramachandran plot normality | -0.859 59 | -0.347 74 |
Rotamer normality | -1.425 63 | -0.031 89 |
Coarse packing | N/A N/A | N/A N/A |
Fine packing | N/A N/A | N/A N/A |
Bump severity | 0.000 95 | 0.000 95 |
Hydrogen bond satisfaction | N/A N/A | N/A N/A |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 15 |
Side chains flipped | 2 |
Waters removed | 100 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 88 |
Residues fitting density worse | 1 |