5HU1

BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	87.050, 90.200, 131.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.330 - 1.500
R-factor	0.1853
Rwork	0.185
R-free	0.20060
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	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.072	0.033	0.863
Total number of observations	820641
Number of reflections	163466
<I/σ(I)>	6.2	29.2	2
Completeness [%]	99.7	98.7	100
Redundancy	5	4.9	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