5T1W

Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	93
Detector technology	CCD
Collection date	2012-10-20
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5
Spacegroup name	P 61 2 2
Unit cell lengths	101.460, 101.460, 170.660
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.650 - 2.960
R-factor	0.1816
Rwork	0.178
R-free	0.24990
RMSD bond length	0.010
RMSD bond angle	1.210
Data reduction software	HKL-2000
Data scaling software	SCALA
Refinement software	BUSTER-TNT (2.11.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	170.660	170.660	2.972
High resolution limit [Å]	2.962	13.746	2.962
Rmerge	0.244	0.074	0.666
Rmeas	0.252	0.077	0.686
Rpim	0.060	0.021	0.161
Total number of observations	195672	1721	2047
Number of reflections	11450
<I/σ(I)>	14.2	25.3	5.3
Completeness [%]	100.0	100	100
Redundancy	17.1	10.6	17.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20-22.5% (w/v) PEG 5000 monomethylethyl (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide