3L5F

Structure of BACE Bound to SCH736201

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	2004-01-30
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	86.306, 89.034, 130.776
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.990 - 1.700
Rwork	0.189
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.813
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]	20.000	20.000	1.730
High resolution limit [Å]	1.700	4.600	1.700
Rmerge	0.046	0.022	0.379
Number of reflections	110708
<I/σ(I)>	15.6
Completeness [%]	99.5	98.5	98.1

Crystallization Conditions

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