1ODC

STRUCTURE OF ACETYLCHOLINESTERASE (E.C. 3.1.1.7) COMPLEXED WITH N-4'-QUINOLYL-N'-9"-(1",2",3",4"-TETRAHYDROACRIDINYL)-1,8- DIAMINOOCTANE AT 2.2A RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2000-10-15
Detector	RIGAKU IMAGE PLATE
Spacegroup name	P 31 2 1
Unit cell lengths	111.487, 111.487, 136.744
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.120 - 2.200
R-factor	0.1991
Rwork	0.199
R-free	0.24010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ace
RMSD bond length	0.020
RMSD bond angle	1.900
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.049	0.287
Number of reflections	50284
<I/σ(I)>	23.1
Completeness [%]	99.7	99.9
Redundancy	0.35	9.81

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.8	277	PROTEIN WAS CRYSTALLISED FROM 28-33% V/V PEG 200 0.5M MES PH 5.8 AT 4 DEG. CELSIUS; THEN SOAKED IN MOTHER LIQUOR (40% V/V PEG 200 IN 0.1 M MES BUFFER, PH 5.8) CONTAINING 1MM N-4'-QUINOLYL-N'-9"-(1",2", 3",4"-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE DIHYRDOCHLORIDE FOR ONE DAY.