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| COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH SIMVASTATIN |
| This entry was created with PDB-REDO version 8.01 using the deposited PDB model version 1.4 |
| From original header | |||||||
|---|---|---|---|---|---|---|---|
| Spacegroup | P 1 21 1 | a: 74.550 Å | b: 172.817 Å | c: 80.033 Å | α: 90.00° | β: 117.56° | γ: 90.00° |
| Resolution | 2.33 Å | Reflections | 73786 | Test set | 0 (0.0%) | ||
| R | 0.2220 | R-free | 0.2480 | ||||
| According to PDB-REDO | |||||||
| Resolution | 2.33 Å | Reflections | 73786 | Test set |
3770 (5.1%)
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 | 0.2151 | 0.1673 |
| R-free |
0.2581
R-free was considered biased, the
estimated unbiased R-free was used
|
0.1941 |
| Bond length RMS Z-score | 0.394 | 0.578 |
| Bond angle RMS Z-score | 0.616 | 0.797 |
| Model quality | ||
| Ramachandran plot normality | -1.984 30 | -0.708 62 |
| Rotamer normality | -2.918 41 | -1.196 74 |
| Coarse packing | 1.007 94 | 1.171 96 |
| Fine packing | -0.966 54 | -0.661 66 |
| Bump severity | 0.006 70 | 0.022 37 |
| Hydrogen bond satisfaction | 0.858 16 | 0.867 20 |
| WHAT_CHECK | Report | Report |
Kleywegt-like plot |
| Description | Count |
|---|---|
| Rotamers changed | 16 |
| Side chains built | 0 |
| Waters removed | 112 |
| Peptides flipped | 2 |
| Chiralities fixed | 0 |
| Residues fitting density better | 222 |
| Residues fitting density worse | 0 |