| Complex structure of SARS-CoV 3CL protease with TG-0204998 |
| This entry was created with PDB-REDO version 8.10. |
| 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 | 0.2341 | 0.1927 |
| R-free | 0.2656 | 0.2305 |
| Bond length RMS Z-score | 1.392 | 0.637 |
| Bond angle RMS Z-score | 1.088 | 0.768 |
| Model quality | ||
| Ramachandran plot normality | -2.688 21 | -1.578 40 |
| Rotamer normality | -3.195 29 | -1.292 66 |
| Coarse packing | -0.293 35 | -0.150 42 |
| Fine packing | -1.696 24 | -1.426 35 |
| Bump severity | 0.010 56 | 0.006 68 |
| Hydrogen bond satisfaction | 0.864 19 | 0.864 19 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 7 |
| Side chains flipped | 0 |
| Waters removed | 39 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 59 |
| Residues fitting density worse | 0 |