4B72

Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-12-13
Detector	RIGAKU R-AXIS HTC
Spacegroup name	P 21 21 21
Unit cell lengths	47.990, 75.150, 104.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.590 - 1.600
R-factor	0.1977
Rwork	0.196
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	BUSTER (2.11.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.590	1.640
High resolution limit [Å]	1.600	1.600
Rmerge	0.040	0.480
Number of reflections	41712
<I/σ(I)>	12.5	1.7
Completeness [%]	84.0	74.4
Redundancy	2.3	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		pH 7