| Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) Complexed With An Inhibitor |
| This entry was created with PDB-REDO version 8.13 using the deposited PDB model version 2.1 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 52.633 Å | b: 97.735 Å | c: 67.931 Å | α: 90.00° | β: 102.79° | γ: 90.00° |
| Resolution | 2.50 Å | Reflections | 24382 | Test set | 1039 (4.3%) | ||
| R | 0.2130 | R-free | 0.2310 | ||||
| According to PDB-REDO | |||||||
| Resolution | 2.39 Å | Reflections | 24382 | Test set | 1039 (4.3%) | ||
| Twin | false | Radiation damage | 66 | ||||
| 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 | 0.2676 | 0.2010 |
| R-free |
0.3231
R-free was considered biased, the
estimated unbiased R-free was used
|
0.2395 |
| Bond length RMS Z-score | 0.857 | 0.264 |
| Bond angle RMS Z-score | 0.808 | 0.491 |
| Model quality | ||
| Ramachandran plot normality | -4.115 8 | -1.937 32 |
| Rotamer normality | -4.050 18 | -1.593 59 |
| Coarse packing | -0.202 39 | 0.003 49 |
| Fine packing | -1.324 39 | -0.840 59 |
| Bump severity | 0.111 9 | 0.032 26 |
| Hydrogen bond satisfaction | 0.843 12 | 0.860 17 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 14 |
| Side chains flipped | 0 |
| Waters removed | 6 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 0 |
| Residues fitting density worse | 0 |