1JJB

A neutral molecule in cation-binding site: Specific binding of PEG-SH to Acetylcholinesterase from Torpedo californica

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR571
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-07-23
Detector	MARRESEARCH
Wavelength(s)	1.54
Spacegroup name	P 31 2 1
Unit cell lengths	111.200, 111.200, 137.119
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.890 - 2.300
R-factor	0.178
Rwork	0.178
R-free	0.22500 *
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	22.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.041 *	0.230
Number of reflections	41349
<I/σ(I)>	12.9
Completeness [%]	94.1	93
Redundancy	5.9	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	19 *	Sussman, J.L., (1991) Science, 253, 872. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG200	36 (%)
2	1	reservoir	MES	0.5 (M)	pH5.8