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.