| Novel Imidazo[1,2-a]pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity |
| This entry was created with PDB-REDO version 8.13. |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 77.230 Å | b: 79.530 Å | c: 79.740 Å | α: 90.00° | β: 100.78° | γ: 90.00° |
| Resolution | 2.43 Å | Reflections | 35484 | Test set | 1778 (5.0%) | ||
| R | 0.2067 | R-free | 0.2447 | ||||
| According to PDB-REDO | |||||||
| Resolution | 2.43 Å | Reflections | 35484 | Test set | 1778 (5.0%) | ||
| Twin | false | Radiation damage | 92 | ||||
| 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 | 0.2087 | 0.1994 |
| R-free | 0.2481 | 0.2398 |
| Bond length RMS Z-score | 0.974 | 0.224 |
| Bond angle RMS Z-score | 0.853 | 0.467 |
| Model quality | ||
| Ramachandran plot normality | -0.894 58 | -1.217 49 |
| Rotamer normality | -1.807 55 | -1.578 60 |
| Coarse packing | -1.418 5 | -1.054 10 |
| Fine packing | -2.685 4 | -2.184 10 |
| Bump severity | 0.151 7 | 0.155 7 |
| Hydrogen bond satisfaction | 0.824 8 | 0.826 8 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 12 |
| Side chains flipped | 41 |
| Waters removed | 6 |
| Peptides flipped | 2 |
| Chiralities fixed | 0 |
| Residues fitting density better | 1 |
| Residues fitting density worse | 1 |