| 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 8.13 using the deposited PDB model version 1.3 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | C 1 2 1 | a: 101.253 Å | b: 58.099 Å | c: 49.734 Å | α: 90.00° | β: 112.01° | γ: 90.00° |
| Resolution | 1.85 Å | Reflections | 22770 | Test set | 1128 (5.0%) | ||
| R | 0.1630 | R-free | 0.2119 | ||||
| According to PDB-REDO | |||||||
| Resolution | 1.85 Å | Reflections | 22770 | Test set | 1128 (5.0%) | ||
| Twin | false | Radiation damage | 89 | ||||
| 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 | 0.1690 | 0.1671 |
| R-free | 0.2133 | 0.1999 |
| Bond length RMS Z-score | 0.946 | 0.364 |
| Bond angle RMS Z-score | 0.863 | 0.573 |
| Model quality | ||
| Ramachandran plot normality | -0.897 58 | -0.623 66 |
| Rotamer normality | -1.814 55 | -0.517 82 |
| Coarse packing | 0.043 51 | 0.162 56 |
| Fine packing | -1.260 42 | -0.578 69 |
| Bump severity | 0.004 76 | 0.003 81 |
| Hydrogen bond satisfaction | 0.870 22 | 0.865 19 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 5 |
| Side chains flipped | 23 |
| Waters removed | 7 |
| Peptides flipped | 0 |
| Chiralities fixed | 0 |
| Residues fitting density better | 1 |
| Residues fitting density worse | 0 |