6JSN

Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-07-22
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 61 2 2
Unit cell lengths	101.705, 101.705, 170.422
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.600
R-factor	0.2063
Rwork	0.201
R-free	0.25850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w50
RMSD bond length	0.010
RMSD bond angle	1.544
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.180	0.553
Number of reflections	16705	799
<I/σ(I)>	22.3
Completeness [%]	99.7
Redundancy	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	0.2 M sodium citrate, 0.2 M ammonium iodide, 19%(w/v) polyethylene glycol 5000 monomethyl ether, pH 6.5