2ZJN

Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	180
Detector technology	IMAGE PLATE
Collection date	2005-01-14
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 61 2 2
Unit cell lengths	103.989, 103.989, 167.081
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.700
R-factor	0.22395
Rwork	0.222
R-free	0.25977
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2p8h
RMSD bond length	0.006
RMSD bond angle	0.881
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.097	0.328
Number of reflections	15191
Completeness [%]	99.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	6mg/ml BACE1, 0.1M HEPES pH 7.5, 1.5M Li2SO4, VAPOR DIFFUSION, SITTING DROP, temperature 295K