3K5D

Crystal Structure of BACE-1 in complex with AHM178

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	105
Detector technology	CCD
Collection date	2002-06-06
Detector	MAR CCD 165 mm
Wavelength(s)	0.98030
Spacegroup name	P 1 21 1
Unit cell lengths	82.547, 101.299, 102.218
Unit cell angles	90.00, 104.16, 90.00

Refinement procedure

Resolution	71.390 - 2.900
R-factor	0.204
Rwork	0.202
R-free	0.23800
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	0.800
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.000	3.000
High resolution limit [Å]	2.900	2.900
Rmerge	0.109	0.480
Number of reflections	36226
<I/σ(I)>	7.6
Completeness [%]	100.0	100
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	292	Crystals were grown from 12% (w/v) PEG 8,000, 0.1M KCl, 5% glycerol. Protein stock was 12.7mg/ml BACE in 10mM Tris-HCl pH 7.4, 25mM NaCl, with a 2-fold excess of compound added from a 50mM stock solution in DMSO (0.55% DMSO in drop). Before mounting, the crystals were briefly transferred to a cryo-protectant solution containing 12% (w/v) PEG 8,000, 0.5M KCl, 15% glycerol., VAPOR DIFFUSION, HANGING DROP, temperature 292K