| Crystal structure of SARS coronavirus main protease complexed with Ac-DSFDQ-H (soaking) |
| This entry was created with PDB-REDO version 8.13 using the deposited PDB model version 1.4 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 108.740 Å | b: 81.860 Å | c: 53.210 Å | α: 90.00° | β: 104.26° | γ: 90.00° |
| Resolution | 2.40 Å | Reflections | 16009 | Test set | 820 (5.1%) | ||
| R | 0.2086 | R-free | 0.2501 | ||||
| According to PDB-REDO | |||||||
| Resolution | 2.40 Å | Reflections | 16009 | Test set | 820 (5.1%) | ||
| Twin | false | Radiation damage | 69 | ||||
| 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 | 0.2137 | 0.1963 |
| R-free | 0.2399 | 0.2314 |
| Bond length RMS Z-score | 0.994 | 0.398 |
| Bond angle RMS Z-score | 0.823 | 0.588 |
| Model quality | ||
| Ramachandran plot normality | -2.694 20 | -2.546 22 |
| Rotamer normality | -3.219 29 | -2.222 46 |
| Coarse packing | -0.456 29 | -0.385 32 |
| Fine packing | -0.983 54 | -0.980 54 |
| Bump severity | 0.020 37 | 0.014 47 |
| Hydrogen bond satisfaction | 0.840 11 | 0.856 16 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 7 |
| Side chains flipped | 0 |
| Waters removed | 0 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 1 |