This entry is not up to date with the most recent version of PDB-REDO.
Please log in
to request an update.
| Crystal structure of the free enzyme of the SARS-CoV-2 (2019-nCoV) main protease |
| This entry was created with PDB-REDO version 8.08 using the deposited PDB model version 2.3 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 114.983 Å | b: 53.763 Å | c: 44.774 Å | α: 90.00° | β: 101.24° | γ: 90.00° |
| Resolution | 1.75 Å | Reflections | 27172 | Test set | 1309 (4.8%) | ||
| R | 0.1712 | R-free | 0.2224 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.75 Å | Reflections | 27172 | Test set | 1309 (4.8%) | ||
| Twin | false | Radiation damage | N/A | ||||
| PDB-REDO files | |||||||
| Re-refined and rebuilt structure | Re-refined (only) structure |
All files
(compressed) |
|||||
| Links | |||||||
| PDBe | RCSB PDB | 3D bionotes | Proteopedia | ||||
| Original | PDB-REDO | |
|---|---|---|
| Crystallographic refinement | ||
| R | 0.1716 | 0.1651 |
| R-free | 0.2233 | 0.2079 |
| Bond length RMS Z-score | 1.382 | 0.480 |
| Bond angle RMS Z-score | 1.006 | 0.662 |
| Model quality | ||
| Ramachandran plot normality | -1.167 51 | -0.914 58 |
| Rotamer normality | -1.872 53 | -0.673 79 |
| Coarse packing | 0.113 54 | 0.078 52 |
| Fine packing | -1.633 26 | -1.486 32 |
| Bump severity | 0.003 81 | 0.007 65 |
| Hydrogen bond satisfaction | 0.907 59 | 0.906 58 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 10 |
| Side chains flipped | 0 |
| Waters removed | 25 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 1 |
| Residues fitting density worse | 0 |