3L5B

Structure of BACE Bound to SCH713601

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	2003-03-27
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	86.169, 89.433, 130.949
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.040 - 1.800
Rwork	0.195
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.726
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.040	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.060	0.024	0.431
Number of reflections	94281
<I/σ(I)>	13.8
Completeness [%]	99.9	99.3	99.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Hanging Drop		277	Hanging Drop, temperature 277K