2Q15

Structure of BACE complexed to compound 3a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Spacegroup name	P 61 2 2
Unit cell lengths	102.347, 102.347, 169.715
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.540 - 2.400
R-factor	0.25605
Rwork	0.252
R-free	0.34380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	2.105
Refinement software	REFMAC (5.1.29)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.540
High resolution limit [Å]	2.400	2.400
Number of reflections	20102
Completeness [%]	99.8
Redundancy	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	293	22.5% (w/v) PEG 5000 monomethylethyl (MME), 200 mM sodium citrate, 200 mM ammonium iodide, pH 6.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K