4I0J

SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-01
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	75.228, 104.039, 99.063
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.000 - 1.990
R-factor	0.22921
Rwork	0.226
R-free	0.29481
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.859
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall
Low resolution limit [Å]	60.000
High resolution limit [Å]	1.800
Number of reflections	39466
Completeness [%]	92.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.3	277	BACE was concentrated to 10mg/ml in 100 mM borate pH 8.5. Apo crystals were grown at 277K in 1 uL with a 1:1(v/v) ratio of protein to reservoir, a solution of 9% PEG 8000, 100mM sodium acetate and 10mM ZnCl2 , VAPOR DIFFUSION, SITTING DROP