3L58

Structure of BACE Bound to SCH589432

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	2002-09-16
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	86.455, 89.340, 131.172
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.720 - 1.800
Rwork	0.201
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.624
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]	22.720	50.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.070	0.031	0.426
Number of reflections	107831
<I/σ(I)>	10.7
Completeness [%]	96.0	99	92.3

Crystallization Conditions

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