4FM8

Crystal Structure of BACE with Compound 12a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-05-28
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	74.719, 103.262, 98.619
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.590 - 1.900
R-factor	0.2014
Rwork	0.199
R-free	0.25160
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.110
Data reduction software	d*TREK (9.6L)
Data scaling software	d*TREK (9.6L)
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.260	31.260	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.073	0.044	0.326
Total number of observations		14989	13745
Number of reflections	30046
<I/σ(I)>	10.6	23.5	3.8
Completeness [%]	98.8	97.5	97.7
Redundancy	4.71	4.72	4.66

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	30% PEG 200, 0.1 M sodium acetate, pH 5.2-5.4, protein buffer is NaBorate, pH 8.5, vapor diffusion, temperature 298K