5TFU
Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-04-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.105, 191.756, 246.838 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.070 - 2.750 |
R-factor | 0.2134 |
Rwork | 0.211 |
R-free | 0.24970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4xry |
RMSD bond length | 0.002 |
RMSD bond angle | 0.574 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.070 | 2.810 |
High resolution limit [Å] | 2.750 | 2.750 |
Rmerge | 0.084 | 0.562 |
Number of reflections | 71309 | |
<I/σ(I)> | 12.5 | 3.1 |
Completeness [%] | 99.2 | 96.7 |
Redundancy | 4.6 | 4.4 |
CC(1/2) | 0.998 | 0.916 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | PEG3350, SODIUM ACETATE, SODIUM CACODYLATE, POTASSIUM PHOSPHATE, SODIUM CHLORIDE, ZINC CHLORIDE, GLYCEROL, BETA-MERCAPTOETHANOL, THIORIDAZINE, HEGA-10, FACIAL AMPHIPHILE 231_CHOL. BETA-SECRETASE INHIBITOR WAS ADDED TO THE MOTHER LIQUOR AFTER CRYSTALLIZATION OF THE P450 2D6 THIORDIDAZINE TERNARY COMPLEX. |