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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 | |||||||
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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) |
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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 |