6JT4

Crystal Structure of BACE1 in complex with N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-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	2015-12-14
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 61 2 2
Unit cell lengths	101.590, 101.590, 170.351
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.200
R-factor	0.1972
Rwork	0.195
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w50
RMSD bond length	0.010
RMSD bond angle	1.329
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.780	56.780	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.090	0.035	0.448
Rmeas	0.096	0.038	0.478
Rpim	0.033	0.015	0.165
Total number of observations		2846	18505
Number of reflections	27088	478	2277
<I/σ(I)>	7.8	10.4	3.4
Completeness [%]	99.9	99	99.6
Redundancy	8	6	8.1
CC(1/2)	0.998	0.997	0.924

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, 20.5% w/v PEG 5000MME