6JT3

Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-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 FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-02
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 61 2 2
Unit cell lengths	101.210, 101.210, 171.351
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.400
R-factor	0.1893
Rwork	0.187
R-free	0.24250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w50
RMSD bond length	0.009
RMSD bond angle	1.365
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	87.650	10.000	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge	0.143	0.060	0.510
Rmeas	0.155	0.065	0.551
Rpim	0.058	0.025	0.205
Number of reflections	20185	689	2952
<I/σ(I)>	9.6	9.8	1.5
Completeness [%]	97.1	91.2	98.8
Redundancy	6.8	6.5	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	0.2 M sodium citrate tribasic pH 6.5, 0.2 M ammonium iodide, 20.3% w/v PEG 5000MME