This entry is not up to date with the most recent version of PDB-REDO.
Please log in
to request an update.
| 1.85 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 17 |
| This entry was created with PDB-REDO version 7.29. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 101.253 Å | b: 58.099 Å | c: 49.734 Å | α: 90.00° | β: 112.00° | γ: 90.00° |
| Resolution | 1.85 Å | Reflections | 22770 | Test set | 1128 (5.0%) | ||
| R | 0.1630 | R-free | 0.2120 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.85 Å | Reflections | 22770 | Test set | 1128 (5.0%) | Twin | false |
| 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 | 0.1675 | 0.1685 |
| R-free | 0.2116 | 0.2056 |
| Bond length RMS Z-score | 0.443 | 0.727 |
| Bond angle RMS Z-score | 0.719 | 0.865 |
| Model quality | ||
| Ramachandran plot normality | -0.306 73 | 0.106 82 |
| Rotamer normality | -1.371 70 | -1.501 68 |
| Coarse packing | -0.663 29 | -0.408 41 |
| Fine packing | -1.565 29 | -0.796 61 |
| Bump severity | 0.153 7 | 0.196 6 |
| Hydrogen bond satisfaction | 0.875 25 | 0.882 30 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 6 |
| Side chains flipped | 23 |
| Waters removed | 8 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 1 |
| Residues fitting density worse | 0 |