5YGX

Structure of BACE1 in complex with N-(3-((4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-02
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 61 2 2
Unit cell lengths	101.550, 101.550, 170.811
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.200
R-factor	0.1798
Rwork	0.178
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w50
RMSD bond length	0.010
RMSD bond angle	1.403
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	87.945	34.802	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge		0.048	0.491
Rmeas	0.120	0.053	0.536
Rpim	0.045	0.021	0.210
Total number of observations	180574
Number of reflections	26786	998	3683
<I/σ(I)>	12.9	12.7	1.6
Completeness [%]	98.9	99.2	95.5
Redundancy	6.7	6.1	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2M sodium citrate tribasic pH6.5, 0.2M ammonium iodide, 19.3%(w/v) PEG5000MME