| Crystal structure of SARS-CoV main protease with authentic N and C-termini in complex with a Michael acceptor N3 |
| This entry was created with PDB-REDO version 8.13 using the deposited PDB model version 2.1 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 108.566 Å | b: 81.210 Å | c: 53.287 Å | α: 90.00° | β: 104.48° | γ: 90.00° |
| Resolution | 1.95 Å | Reflections | 29967 | Test set | 2938 (9.8%) | ||
| R | 0.2020 | R-free | 0.2210 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.95 Å | Reflections | 29967 | Test set | 2938 (9.8%) | ||
| Twin | false | Radiation damage | 52 | ||||
| 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 | 0.1948 | 0.1717 |
| R-free | 0.2101 | 0.2044 |
| Bond length RMS Z-score | 1.296 | 0.315 |
| Bond angle RMS Z-score | 1.086 | 0.549 |
| Model quality | ||
| Ramachandran plot normality | -1.650 38 | -0.663 65 |
| Rotamer normality | -1.458 62 | -0.162 87 |
| Coarse packing | 0.138 55 | 0.128 55 |
| Fine packing | -0.264 77 | -0.092 81 |
| Bump severity | 0.006 68 | 0.008 62 |
| Hydrogen bond satisfaction | 0.883 31 | 0.872 23 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 11 |
| Side chains flipped | 0 |
| Waters removed | 58 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 7 |
| Residues fitting density worse | 0 |