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| Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) At pH8.0 |
| This entry was created with PDB-REDO version 8.04 using the deposited PDB model version 1.3 |
| From original header | |||||
|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 49.485Å b: 97.426Å c: 67.535Å | α: 90.00° β: 101.70° γ: 90.00° | ||
| Resolution | 2.20 Å | Reflections | 29475 | Test set | 1469 (5.0%) |
| R | 0.2260 | R-free | 0.2530 | ||
| According to PDB-REDO | |||||
| Resolution | 2.21 Å | Reflections | 29475 | Test set | 1469 (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 | Proteopedia | |||
| Original | PDB-REDO | |
|---|---|---|
| Crystallographic refinement | ||
| R | 0.2211 | 0.2090 |
| R-free | 0.2499 | 0.2402 |
| Bond length RMS Z-score | 1.903 | 0.343 |
| Bond angle RMS Z-score | 1.471 | 0.652 |
| Model quality | ||
| Ramachandran plot normality | -3.177 15 | -1.049 54 |
| Rotamer normality | -3.943 19 | -2.034 50 |
| 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 | 11 |
| Side chains built | 0 |
| Waters removed | 6 |
| Peptides flipped | 5 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 0 |