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| Update of ACHE FROM DROSOPHILA MELANOGASTER COMPLEX WITH TACRINE DERIVATIVE 9-(3-PHENYLMETHYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE |
| This entry was created with PDB-REDO version 8.08 using the deposited PDB model version 3.1 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 43 21 2 | a: 95.810 Å | b: 95.810 Å | c: 162.030 Å | α: 90.00° | β: 90.00° | γ: 90.00° |
| Resolution | 2.70 Å | Reflections | 20596 | Test set | 2030 (9.9%) | ||
| R | 0.1717 | R-free | 0.2344 | ||||
| According to PDB-REDO | |||||||
| Resolution | 2.70 Å | Reflections | 20596 | Test set |
2034 (9.9%)
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) |
|||||
| Links | |||||||
| PDBe | RCSB PDB | 3D bionotes | Proteopedia | ||||
| Original | PDB-REDO | |
|---|---|---|
| Crystallographic refinement | ||
| R | 0.1929 | 0.1752 |
| R-free |
0.2330
R-free was considered biased, the
estimated unbiased R-free was used
|
0.2335 |
| Bond length RMS Z-score | 0.705 | 0.495 |
| Bond angle RMS Z-score | 0.828 | 0.699 |
| Model quality | ||
| Ramachandran plot normality | -2.475 23 | -3.307 14 |
| Rotamer normality | -4.383 15 | -2.836 35 |
| Coarse packing | -0.210 39 | -0.175 41 |
| Fine packing | -2.165 11 | -2.012 14 |
| Bump severity | 0.224 5 | 0.223 5 |
| Hydrogen bond satisfaction | 0.864 19 | 0.855 15 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 12 |
| Side chains flipped | 0 |
| Waters removed | 34 |
| Peptides flipped | 1 |
| Chiralities fixed | 0 |
| Residues fitting density better | 3 |
| Residues fitting density worse | 0 |