4H3I

Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(3-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 FR-E SUPERBRIGHT
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	2006-04-14
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	86.318, 89.707, 131.243
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.960
Rwork	0.213
R-free	0.25420
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	1.385
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	1.990
High resolution limit [Å]	1.960	5.290	1.960
Rmerge	0.094	0.042	0.492
Number of reflections	73604
<I/σ(I)>	9.9
Completeness [%]	99.9	98.6	99.9
Redundancy	5.7	5.9	5.5

Crystallization Conditions

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