3LPJ

Structure of BACE Bound to SCH743641

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	95
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	86.333, 89.046, 130.889
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.790
Rwork	0.179
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.540
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.820
High resolution limit [Å]	1.790	4.840	1.790
Rmerge	0.064	0.023	0.442
Number of reflections	93259
<I/σ(I)>	11.6
Completeness [%]	97.8	99.8	95.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP			VAPOR DIFFUSION, HANGING DROP