6JSE

Crystal Structure of BACE1 in complex with N-(3-((4S,5R)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-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	2017-09-07
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 61 2 2
Unit cell lengths	101.788, 101.788, 170.425
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.1901
Rwork	0.189
R-free	0.20780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w50
RMSD bond length	0.009
RMSD bond angle	1.279
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	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.090	0.900
Number of reflections	34771	1691
<I/σ(I)>	17.5
Completeness [%]	96.8
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M sodium citrate tribasic pH6.5, 0.2M ammonium iodide, 18.4%(w/v) PEG5000MME