This entry is not up to date with the most recent version of PDB-REDO.
Please log in
to request an update.
Substrate Specificity Profiling and Identification of a New Class of Inhibitor for the Major Protease of the SARS Coronavirus |
This entry was created with PDB-REDO version 7.20. |
From original header | |||||||
---|---|---|---|---|---|---|---|
Spacegroup | P 1 21 1 | a: 52.314 Å | b: 96.798 Å | c: 67.877 Å | α: 90.00° | β: 103.20° | γ: 90.00° |
Resolution | 1.80 Å | Reflections | 60036 | Test set | 2999 (5.0%) | ||
R | 0.1700 | R-free | 0.2070 | ||||
According to PDB-REDO | |||||||
Resolution | 1.80 Å | Reflections | 60036 | Test set | 2999 (5.0%) | Twin | false |
PDB-REDO files | |||||||
Re-refined and rebuilt structure | Re-refined (only) structure |
All files
(compressed) |
|||||
Links | |||||||
PDBe | RCSB PDB | 3D bionotes | Proteopedia |
Original | PDB-REDO | |
---|---|---|
Crystallographic refinement | ||
R | 0.2148 | 0.1637 |
R-free | 0.2430 | 0.1965 |
Bond length RMS Z-score | 0.656 | 0.631 |
Bond angle RMS Z-score | 0.773 | 0.881 |
Model quality | ||
Ramachandran plot normality | -0.362 71 | -0.259 74 |
Rotamer normality | -2.499 48 | -1.468 68 |
Coarse packing | -0.313 46 | -0.312 46 |
Fine packing | -1.408 35 | -1.218 44 |
Bump severity | 0.049 19 | 0.028 31 |
Hydrogen bond satisfaction | 0.875 25 | 0.895 44 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 12 |
Side chains flipped | 3 |
Waters removed | 94 |
Peptides flipped | 0 |
Chiralities fixed | 0 |
Residues fitting density better | 300 |
Residues fitting density worse | 0 |