1ZGB

Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex With an (R)-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	2000-09-07
Detector	RIGAKU RAXIS IV
Spacegroup name	P 31 2 1
Unit cell lengths	111.449, 111.449, 137.095
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.190 - 2.300
R-factor	0.188
Rwork	0.188
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.116
RMSD bond angle	1.900
Data reduction software	STRATEGY
Data scaling software	CCP4 ((TRUNCATE))
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.068	0.367
Number of reflections	44250
<I/σ(I)>	21.9	5.16
Completeness [%]	98.5	99.7
Redundancy	1.59	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1			277	PEG 200, pH 5.8, temperature 277K, VAPOR DIFFUSION, HANGING DROP. PROTEIN WAS CRYSTALLISED FROM 28% V/V PEG 200 0.5 M MES PH 5.8 AT 277K, SEEDING WITH TRIGONAL MICROCRYSTALS; THEN SOAKED IN MOTHER LIQUOR (40% V/V PEG 200 IN 0.1 M MES BUFFER, PH 5.8) CONTAINING 2 MM (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 17 HOURS.