4H1E

Structure of BACE-1 Bound to (7aR)-6-benzoyl-7a-(4-(3-cyanophenyl)thiophen-2-yl)-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-2(3H)-iminium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E DW
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	2011-12-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	86.212, 89.936, 131.323
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.370 - 1.900
R-factor	0.2617
Rwork	0.260
R-free	0.29680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m4h
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	BUSTER-TNT (BUSTER 2.11.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.111	0.067	0.646
Number of reflections	80509
<I/σ(I)>	11.5	13.5	1.6
Completeness [%]	98.8	99.1	91.5
Redundancy	4.4	4.4	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes pH7, VAPOR DIFFUSION, HANGING DROP, temperature 277K