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AP24534, a Pan-BCR-ABL Inhibitor for Chronic Myeloid Leukemia, Potently Inhibits the T315I Mutant and Overcomes Mutation-Based Resistance |
This entry was created with PDB-REDO version 8.01. |
From original header | |||||||
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Spacegroup | P 1 21 1 | a: 43.907 Å | b: 131.453 Å | c: 60.200 Å | α: 90.00° | β: 92.87° | γ: 90.00° |
Resolution | 1.90 Å | Reflections | 48583 | Test set | 2443 (5.0%) | ||
R | 0.2160 | R-free | 0.2580 | ||||
According to PDB-REDO | |||||||
Resolution | 1.90 Å | Reflections | 48583 | Test set | 2443 (5.0%) | ||
Twin | false | Radiation damage | N/A | ||||
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 | 0.2114 | 0.2023 |
R-free | 0.2504 | 0.2368 |
Bond length RMS Z-score | 0.435 | 0.451 |
Bond angle RMS Z-score | 0.597 | 0.698 |
Model quality | ||
Ramachandran plot normality | -1.387 43 | -0.207 75 |
Rotamer normality | -2.239 53 | -1.253 73 |
Coarse packing | 0.249 74 | 0.238 73 |
Fine packing | -0.366 74 | -0.177 79 |
Bump severity | 0.015 47 | 0.004 78 |
Hydrogen bond satisfaction | 0.929 86 | 0.931 88 |
WHAT_CHECK | Report | Report |
Kleywegt-like plot |
Description | Count |
---|---|
Rotamers changed | 15 |
Side chains flipped | 0 |
Waters removed | 2 |
Peptides flipped | 1 |
Chiralities fixed | 0 |
Residues fitting density better | 1 |
Residues fitting density worse | 0 |