5HE4

BACE-1 in complex with (4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-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	CCD
Collection date	2006-06-13
Detector	ADSC QUANTUM 210
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	86.390, 89.370, 131.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.900 - 1.530
R-factor	0.204
Rwork	0.203
R-free	0.22170
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.560
High resolution limit [Å]	1.530	4.140	1.530
Rmerge	0.064	0.038	0.526
Total number of observations	710929
Number of reflections	151652
<I/σ(I)>	9.5	26.7	2.8
Completeness [%]	98.7	98.5	97.2
Redundancy	4.7	4.8	4.5

Crystallization Conditions

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