5KQF

(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to BACE1

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	2012-11-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 61 2 2
Unit cell lengths	102.158, 102.158, 169.780
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	88.390 - 1.980
R-factor	0.2229
Rwork	0.221
R-free	0.25127
RMSD bond length	0.009
RMSD bond angle	1.196
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall
Low resolution limit [Å]	88.390
High resolution limit [Å]	1.980
Number of reflections	37248
<I/σ(I)>	33.4
Completeness [%]	100.0
Redundancy	19.2

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