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| SARS-CoV main protease triple mutant STI/A with two N-terminal additional residue (Gly-Ser) |
| This entry was created with PDB-REDO version 8.18 using the deposited PDB model version 1.2 |
| From original header | |||||
|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 50.228Å b: 96.523Å c: 67.692Å | α: 90.00° β: 104.17° γ: 90.00° | ||
| Resolution | 2.70 Å | Reflections | 25365 | Test set | 2411 (9.5%) |
| R | 0.2005 | R-free | 0.2736 | ||
| According to PDB-REDO | |||||
| Resolution | 2.30 Å | Reflections | 25365 | Test set |
1946 (7.7%)
New test set, PDB-REDO compensated for this
|
| Twin | false | Radiation damage | 39 | ||
| PDB-REDO files | |||||
| Re-refined and rebuilt structure | Re-refined (only) structure |
All files
(compressed) |
|||
| Links | |||||
| PDBe | RCSB PDB | Proteopedia | |||
| Original | PDB-REDO | |
|---|---|---|
| Crystallographic refinement | ||
| R | 0.2898 | 0.1891 |
| R-free |
0.3514
R-free was considered biased, the
estimated unbiased R-free was used
|
0.2555 |
| Bond length RMS Z-score | 0.666 | 0.563 |
| Bond angle RMS Z-score | 0.824 | 0.768 |
| Model quality | ||
| Ramachandran plot normality | -5.400 3 | -3.310 14 |
| Rotamer normality | -4.909 10 | -3.663 23 |
| Coarse packing | -0.461 28 | -0.005 49 |
| Fine packing | -1.692 24 | -1.244 43 |
| MolProbity Clashscore | 27.800 4 | 10.520 22 |
| Hydrogen bond satisfaction | 0.828 9 | 0.693 1 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 10 |
| Side chains built | 0 |
| Waters removed | 26 |
| Peptides flipped | 5 |
| Chiralities fixed | 0 |
| Residues fitting density better | 15 |
| Residues fitting density worse | 0 |