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Crystal Structure of Native S195A Thrombin with an Unoccupied Active Site |
This entry was created with PDB-REDO version 8.01. |
From original header | |||||||
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Spacegroup | P 1 21 1 | a: 71.230 Å | b: 76.580 Å | c: 97.320 Å | α: 90.00° | β: 106.64° | γ: 90.00° |
Resolution | 1.80 Å | Reflections | 91794 | Test set | 1000 (1.1%) | ||
R | 0.2220 | R-free | 0.2450 | ||||
According to PDB-REDO | |||||||
Resolution | 1.80 Å | Reflections | 91794 | Test set | 1000 (1.1%) | ||
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 | |
---|---|---|
Crystallographic refinement | ||
R | 0.2139 | 0.1868 |
R-free | 0.2359 | 0.2147 |
Bond length RMS Z-score | 0.282 | 0.672 |
Bond angle RMS Z-score | 0.620 | 0.912 |
Model quality | ||
Ramachandran plot normality | -2.574 21 | -1.112 50 |
Rotamer normality | -1.806 62 | -1.346 71 |
Coarse packing | -0.984 16 | -0.750 25 |
Fine packing | 1.250 96 | 1.566 97 |
Bump severity | 0.137 8 | 0.090 11 |
Hydrogen bond satisfaction | 0.901 52 | 0.904 56 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 13 |
Side chains flipped | 0 |
Waters removed | 18 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 91 |
Residues fitting density worse | 0 |