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| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102190 |
| This entry was created with PDB-REDO version 8.20 using the deposited PDB model version 1.6 |
| From original header | |||||
|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 114.135Å b: 53.675Å c: 44.208Å | α: 90.00° β: 100.86° γ: 90.00° | ||
| Resolution | 2.03 Å | Reflections | 16595 | Test set | 848 (5.1%) |
| R | 0.2067 | R-free | 0.2968 | ||
| According to PDB-REDO | |||||
| Resolution | 2.03 Å | Reflections | 16595 | Test set | 848 (5.1%) |
| Twin | false | Radiation damage | 10 | ||
| PDB-REDO files | |||||
| Re-refined and rebuilt structure | Re-refined (only) structure |
All files
(compressed) |
|||
| Links | |||||
| PDBe | RCSB PDB | Proteopedia | |||
| Original | PDB-REDO | |
|---|---|---|
| Crystallographic refinement | ||
| R | 0.2135 | 0.2208 |
| R-free | 0.2948 | 0.2841 |
| Bond length RMS Z-score | 1.315 | 0.229 |
| Bond angle RMS Z-score | 0.993 | 0.473 |
| Model quality | ||
| Ramachandran plot normality | -3.084 16 | -2.193 28 |
| Rotamer normality | -1.704 57 | -0.906 74 |
| Coarse packing | 0.198 58 | 0.224 59 |
| Fine packing | -0.674 65 | -0.750 63 |
| MolProbity Clashscore | 7.370 35 | 5.890 45 |
| Hydrogen bond satisfaction | 0.855 15 | 0.853 15 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | N/A |
| Side chains built | 0 |
| Waters removed | N/A |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 0 |