4XRZ
Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-03-24 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.127 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.543, 192.480, 244.883 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.930 - 2.400 |
R-factor | 0.2192 |
Rwork | 0.217 |
R-free | 0.25400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3tbg |
RMSD bond length | 0.003 |
RMSD bond angle | 0.615 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.930 | 2.440 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.047 | 0.339 |
Number of reflections | 107305 | |
<I/σ(I)> | 22.6 | 4 |
Completeness [%] | 99.8 | 99.9 |
Redundancy | 3.6 | 3.7 |
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. |