| Complex structure of SARS-CoV 3CL protease with TG-0204998 |
| 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: 108.560 Å | b: 81.370 Å | c: 53.230 Å | α: 90.00° | β: 104.61° | γ: 90.00° |
| Resolution | 1.93 Å | Reflections | 30957 | Test set | 1527 (4.9%) | ||
| R | 0.2350 | R-free | 0.2640 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.93 Å | Reflections | 30957 | Test set | 1527 (4.9%) | ||
| Twin | false | Radiation damage | 18 | ||||
| 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 | 0.2349 | 0.1939 |
| R-free | 0.2670 | 0.2305 |
| Bond length RMS Z-score | 1.393 | 0.639 |
| Bond angle RMS Z-score | 1.105 | 0.766 |
| Model quality | ||
| Ramachandran plot normality | -2.688 21 | -1.492 42 |
| Rotamer normality | -3.195 29 | -1.283 66 |
| Coarse packing | -0.293 35 | -0.193 40 |
| Fine packing | -0.938 56 | -0.784 62 |
| Bump severity | 0.008 62 | 0.006 68 |
| Hydrogen bond satisfaction | 0.863 18 | 0.854 15 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 10 |
| Side chains flipped | 0 |
| Waters removed | 35 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 54 |
| Residues fitting density worse | 0 |