4XRY
Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-05-25 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.064, 192.341, 247.304 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.160 - 2.500 |
R-factor | 0.2098 |
Rwork | 0.208 |
R-free | 0.25130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3tbg |
RMSD bond length | 0.003 |
RMSD bond angle | 0.692 |
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] | 39.160 | 2.540 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.047 | 0.397 |
Number of reflections | 95062 | |
<I/σ(I)> | 27.8 | 5.2 |
Completeness [%] | 99.6 | 99.9 |
Redundancy | 6.6 | 6.9 |
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. |