1EVE

THREE DIMENSIONAL STRUCTURE OF THE ANTI-ALZHEIMER DRUG, E2020 (ARICEPT), COMPLEXED WITH ITS TARGET ACETYLCHOLINESTERASE

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-05
Detector	RIGAKU
Spacegroup name	P 31 2 1
Unit cell lengths	111.925, 111.925, 136.896
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.500
R-factor	0.188
Rwork	0.188
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ace
RMSD bond length	0.005
RMSD bond angle	23.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.851)
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.050 *	0.252 *
Number of reflections	34266
<I/σ(I)>		2.8
Completeness [%]	98.1	95

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.8	4 *	pH 5.8

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12 (mg/ml)
2	1	reservoir	PEG200	38 (%)
3	1	reservoir	2-N-morpholino-ethane-sulfonate	0.1 (M)