| Crystal structure of SARS coronavirus main peptidase (with an additional Ala at the N-terminus of each protomer) inhibited by an aza-peptide epoxide in the space group P43212 |
| This entry was created with PDB-REDO version 8.10. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 43 21 2 | a: 70.087 Å | b: 70.087 Å | c: 103.862 Å | α: 90.00° | β: 90.00° | γ: 90.00° |
| Resolution | 2.00 Å | Reflections | 18098 | Test set | 923 (5.1%) | ||
| R | 0.1964 | R-free | 0.2697 | ||||
| According to PDB-REDO | |||||||
| Resolution | 2.00 Å | Reflections | 18098 | Test set | 923 (5.1%) | ||
| Twin | false | Radiation damage | 54 | ||||
| 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 | 0.2012 | 0.1939 |
| R-free | 0.2762 | 0.2623 |
| Bond length RMS Z-score | 1.585 | 0.772 |
| Bond angle RMS Z-score | 1.148 | 0.891 |
| Model quality | ||
| Ramachandran plot normality | -2.314 26 | -1.679 38 |
| Rotamer normality | -4.245 16 | -3.251 28 |
| Coarse packing | -0.091 45 | -0.156 42 |
| Fine packing | -1.662 25 | -1.416 35 |
| Bump severity | 0.044 20 | 0.036 23 |
| Hydrogen bond satisfaction | 0.891 39 | 0.881 29 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 10 |
| Side chains flipped | 0 |
| Waters removed | 4 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 0 |