4J1I

CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-04-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 61 2 2
Unit cell lengths	102.781, 102.781, 169.040
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.610 - 2.050
R-factor	0.19187
Rwork	0.190
R-free	0.22568
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.018
RMSD bond angle	2.017
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.150	2.120
High resolution limit [Å]	2.010	2.010
Number of reflections	35877
<I/σ(I)>	13.8	1.5
Completeness [%]	100.0	100
Redundancy	19.4	20.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	2.5M SODIUM FORMATE, 100MM HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K