7F1G

BACE2 xaperone complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-2H,3H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99987
Spacegroup name	P 21 21 21
Unit cell lengths	63.438, 74.635, 106.763
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.170 - 1.500
R-factor	0.2266
Rwork	0.226
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.009
RMSD bond angle	1.458
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.170	1.750
High resolution limit [Å]	1.500	1.500
Rmerge	0.037	0.480
Number of reflections	77803	29017
<I/σ(I)>	14.61
Completeness [%]	95.1	96.8
Redundancy	2.9	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	not available