5KR8

(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (compound 5) bound to BACE1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-13
Detector	RAYONIX MX-300
Wavelength(s)	0.9795
Spacegroup name	P 61 2 2
Unit cell lengths	102.059, 102.059, 170.843
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.895 - 2.118
R-factor	0.2142
Rwork	0.213
R-free	0.24400
RMSD bond length	0.006
RMSD bond angle	1.016
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	48.895
High resolution limit [Å]	2.118
Number of reflections	30666
<I/σ(I)>	30.4
Completeness [%]	100.0
Redundancy	14.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.4	295	10% PEG5000 MME, 9% PEG8000, 0.2 M ammonium iodide, 0.2 M sodium citrate, pH 6.4