3KMX

Structure of BACE bound to SCH346572

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	2002-05-16
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	86.395, 89.335, 131.218
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.700
R-factor	0.197
Rwork	0.197
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.428
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.057	0.027	0.401
Number of reflections	111356
<I/σ(I)>	13.9
Completeness [%]	99.3	97.7	97.4

Crystallization Conditions

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