1ZGC

Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex With an (RS)-Tacrine(10)-Hupyridone Inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2003-10-02
Detector	RIGAKU RAXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	90.996, 105.543, 150.448
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.500 - 2.100
R-factor	0.199
Rwork	0.196
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.036
RMSD bond angle	2.506
Data reduction software	STRATEGY
Data scaling software	CCP4 ((TRUNCATE))
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.500	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.078	0.396
Number of reflections	84805
<I/σ(I)>	18.1	3.83
Completeness [%]	99.4	98.5
Redundancy	0.61	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1			277	PEG 200, pH 5.8, temperature 277K, VAPOR DIFFUSION, SITTING DROP. PROTEIN WAS CRYSTALLISED FROM 28-30% V/V PEG 200 0.5 M MES PH 5.8 AT 277K, WITHOUT SEEDING WITH MICROCRYSTALS; THEN SOAKED IN MOTHER LIQUOR (40% V/V PEG 200 IN 0.1 M MES BUFFER, PH 5.8) CONTAINING 4MM (RS)-(+/-)- TACRINE(10)-HUPYRIDONE ((5RS)-(+/-)-5-{[10-(1,2,3,4- TETRAHYDROACRIDIN-9-YLAMINO)DECYL]AMINO}5,6,7,8-TETRAHYDRO-QUINOLIN-2(1H)-ONE) BIS-OXALATE FOR 40 HOURS.