4FM7

Crystal Structure of BACE with Compound 14g

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	2009-11-24
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	74.471, 103.905, 100.682
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.880 - 1.560
R-factor	0.2291
Rwork	0.227
R-free	0.26370
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.170
Data scaling software	SCALA (3.3.9)
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.682	100.682	1.640
High resolution limit [Å]	1.557	4.920	1.557
Rmerge		0.020	0.307
Total number of observations		8549	8809
Number of reflections	51711
<I/σ(I)>	18.3	24.6	2.6
Completeness [%]	92.3	98.6	60.8
Redundancy	4	4.6	1.8

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