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Complex structure of SARS-CoV 3C-like protease with JMF1600 |
This entry was created with PDB-REDO version 7.00. |
From original header | |||||||
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Spacegroup | P 1 21 1 | a: 52.100 Å | b: 95.770 Å | c: 67.740 Å | α: 90.00° | β: 103.24° | γ: 90.00° |
Resolution | 1.85 Å | Reflections | 50290 | Test set | 2516 (5.0%) | ||
R | 0.1870 | R-free | 0.2240 | ||||
According to PDB-REDO | |||||||
Resolution | 1.80 Å | Reflections | 50290 | Test set | 2516 (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 | 0.1847 | 0.1548 |
R-free | 0.2182 | 0.1841 |
Bond length RMS Z-score | 0.269 | 0.582 |
Bond angle RMS Z-score | 0.639 | 0.786 |
Model quality | ||
Ramachandran plot normality | -1.109 41 | -0.192 70 |
Rotamer normality | -1.644 48 | -1.027 63 |
Coarse packing | -0.585 N/A | -0.445 N/A |
Fine packing | -1.891 14 | -1.501 27 |
Bump severity | 0.010 79 | 0.012 75 |
Hydrogen bond satisfaction | 0.879 32 | 0.898 48 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 18 |
Side chains flipped | 0 |
Waters removed | 118 |
Peptides flipped | 1 |
Chiralities fixed | 6 |
Residues fitting density better | 172 |
Residues fitting density worse | 1 |