5HDX

BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-10-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	86.273, 89.353, 131.319
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.100 - 1.602
R-factor	0.1769
Rwork	0.176
R-free	0.19240
RMSD bond length	0.010
RMSD bond angle	1.080
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall
Low resolution limit [Å]	131.319
High resolution limit [Å]	1.602
Total number of observations	887078
Number of reflections	132581
<I/σ(I)>	2.8
Completeness [%]	99.3
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes