4H3F

Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	2006-04-17
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	86.446, 89.215, 131.034
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.700
Rwork	0.199
R-free	0.23000
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	1.488
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.730
High resolution limit [Å]	1.700	4.600	1.700
Rmerge	0.065	0.030	0.497
Number of reflections	106993
<I/σ(I)>	10.7
Completeness [%]	95.7	87.1	97.1
Redundancy	2.4	2.6	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	VAPOR DIFFUSION, HANGING DROP, temperature 277K