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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 7.00 using the deposited PDB model |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 50.228 Å | b: 96.523 Å | c: 67.692 Å | α: 90.00° | β: 104.17° | γ: 90.00° |
| Resolution | 2.70 Å | Reflections | 19495 | Test set | 2411 (12.4%) | ||
| R | 0.2010 | R-free | 0.2740 | ||||
| According to PDB-REDO | |||||||
| Resolution | 2.54 Å | Reflections | 19495 | Test set |
1522 (7.8%)
New test set, PDB-REDO compensated for this
|
||
| Twin | false | Radiation damage | N/A | ||||
| PDB-REDO files | |||||||
| Re-refined and rebuilt structure | Re-refined (only) structure |
All files
(compressed) |
|||||
| Links | |||||||
| PDBe | RCSB PDB | 3D bionotes | Proteopedia | ||||
| Original | PDB-REDO | |
|---|---|---|
| Crystallographic refinement | ||
| R | 0.2701 | 0.2033 |
| R-free |
0.3916
R-free was considered biased, the
estimated unbiased R-free was used
|
0.2430 |
| Bond length RMS Z-score | 0.391 | 0.482 |
| Bond angle RMS Z-score | 0.700 | 0.726 |
| Model quality | ||
| Ramachandran plot normality | -5.086 3 | -1.457 33 |
| Rotamer normality | -5.668 2 | -3.296 18 |
| Coarse packing | -1.282 N/A | -0.581 N/A |
| Fine packing | -1.823 15 | -1.098 46 |
| Bump severity | 0.049 28 | 0.002 96 |
| Hydrogen bond satisfaction | 0.838 14 | 0.837 13 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 8 |
| Side chains flipped | 0 |
| Waters removed | 22 |
| Peptides flipped | 4 |
| Chiralities fixed | 0 |
| Residues fitting density better | 28 |
| Residues fitting density worse | 5 |