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.