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SARS-CoV main protease triple mutant STI/A with two N-terminal additional residue (Gly-Ser) |
This entry was created with PDB-REDO version 7.00 using the deposited PDB model |
From original header | |||||||
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Spacegroup | P 1 21 1 | a: 50.228 Å | b: 96.523 Å | c: 67.692 Å | α: 90.00° | β: 104.17° | γ: 90.00° |
Resolution | 2.70 Å | Reflections | 19495 | Test set | 2411 (12.4%) | ||
R | 0.2010 | R-free | 0.2740 | ||||
According to PDB-REDO | |||||||
Resolution | 2.54 Å | Reflections | 19495 | Test set | 1522 (7.8%) New test set, PDB-REDO compensated for this | ||
Twin | false | Radiation damage | N/A | ||||
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 | |
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Crystallographic refinement | ||
R | 0.2701 | 0.2033 |
R-free | 0.3916 R-free was considered biased, the estimated unbiased R-free was used | 0.2430 |
Bond length RMS Z-score | 0.391 | 0.482 |
Bond angle RMS Z-score | 0.700 | 0.726 |
Model quality | ||
Ramachandran plot normality | -5.086 3 | -1.457 33 |
Rotamer normality | -5.668 2 | -3.296 18 |
Coarse packing | -1.282 N/A | -0.581 N/A |
Fine packing | -1.823 15 | -1.098 46 |
Bump severity | 0.049 28 | 0.002 96 |
Hydrogen bond satisfaction | 0.838 14 | 0.837 13 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 8 |
Side chains flipped | 0 |
Waters removed | 22 |
Peptides flipped | 4 |
Chiralities fixed | 0 |
Residues fitting density better | 28 |
Residues fitting density worse | 5 |