4FRS

Structure of BACE in complex with (S)-4-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E DW
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	2010-01-11
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	86.473, 89.495, 131.427
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.170 - 1.700
R-factor	0.2017
Rwork	0.201
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.060
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.700
High resolution limit [Å]	1.640	3.530	1.640
Rmerge	0.073	0.037	0.770
Number of reflections	119246
<I/σ(I)>	11.6	27.2	1.7
Completeness [%]	94.8	97	95.6
Redundancy	4.6	5.2	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	20% PEG 3350, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 277K