5HTZ

BACE1 in complex with (S)-5-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-2,5-dimethyl-1,2,4-thiadiazinan-3-iminium 1,1-dioxide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E DW
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-03-30
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	86.353, 89.978, 131.636
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.100 - 1.950
R-factor	0.1989
Rwork	0.198
R-free	0.23070
RMSD bond length	0.010
RMSD bond angle	1.060
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.099	0.037	0.711
Total number of observations	353993
Number of reflections	74098
<I/σ(I)>	7.3	26.5	2.2
Completeness [%]	91.2	99.7	27.3
Redundancy	4.8	4.6	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	15% PEG 3350, 200MM NA/K TARTRATE, 100MM HEPES PH7