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| complex structure of SARS-CoV 3CL protease with TG-0205486 |
| This entry was created with PDB-REDO version 8.13 using the deposited PDB model version 1.5 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 108.690 Å | b: 81.270 Å | c: 53.290 Å | α: 90.00° | β: 104.49° | γ: 90.00° |
| Resolution | 1.65 Å | Reflections | 48708 | Test set | 2448 (5.0%) | ||
| R | 0.1830 | R-free | 0.2080 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.65 Å | Reflections | 48708 | Test set | 2448 (5.0%) | ||
| Twin | false | Radiation damage | 49 | ||||
| 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 | 0.1786 | 0.1548 |
| R-free | 0.2040 | 0.1841 |
| Bond length RMS Z-score | 1.416 | 0.701 |
| Bond angle RMS Z-score | 1.302 | 0.781 |
| Model quality | ||
| Ramachandran plot normality | -1.180 50 | -0.476 70 |
| Rotamer normality | -0.813 76 | 0.096 91 |
| Coarse packing | -0.077 45 | -0.030 47 |
| Fine packing | -0.412 73 | -0.412 73 |
| Bump severity | 0.002 85 | 0.002 85 |
| Hydrogen bond satisfaction | 0.878 27 | 0.881 29 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 8 |
| Side chains built | 0 |
| Waters removed | 41 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 33 |
| Residues fitting density worse | 0 |