4B77

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	CCD
Collection date	2011-09-29
Detector	RIGAKU CCD
Spacegroup name	P 21 21 21
Unit cell lengths	47.885, 75.636, 104.613
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.600 - 1.800
R-factor	0.19783
Rwork	0.195
R-free	0.24828
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.487
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.510	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.060	0.510
Number of reflections	34894
<I/σ(I)>	13.3	2
Completeness [%]	97.2	92.7
Redundancy	2.7	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		pH 7