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| Crystal structure of ScGas2 in complex with compound 8 |
| This entry was created with PDB-REDO version 8.13 using the deposited PDB model version 2.2 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 21 21 21 | a: 71.569 Å | b: 139.440 Å | c: 161.654 Å | α: 90.00° | β: 90.00° | γ: 90.00° |
| Resolution | 2.15 Å | Reflections | 88533 | Test set | 2669 (3.0%) | ||
| R | 0.2106 | R-free | 0.2480 | ||||
| According to PDB-REDO | |||||||
| Resolution | 2.15 Å | Reflections | 88533 | Test set | 2669 (3.0%) | ||
| Twin | false | Radiation damage | 82 | ||||
| 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 | 0.2125 | 0.1900 |
| R-free | 0.2459 | 0.2217 |
| Bond length RMS Z-score | 0.921 | 0.382 |
| Bond angle RMS Z-score | 0.789 | 0.576 |
| Model quality | ||
| Ramachandran plot normality | -1.746 36 | -1.167 51 |
| Rotamer normality | -1.799 55 | -0.986 72 |
| Coarse packing | 0.288 62 | 0.395 66 |
| Fine packing | -1.232 43 | -1.176 46 |
| Bump severity | 0.009 59 | 0.013 49 |
| Hydrogen bond satisfaction | 0.864 19 | 0.862 18 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 10 |
| Side chains built | 0 |
| Waters removed | 28 |
| Peptides flipped | 2 |
| Chiralities fixed | 0 |
| Residues fitting density better | 57 |
| Residues fitting density worse | 0 |