2DFP

X-RAY STRUCTURE OF AGED DI-ISOPROPYL-PHOSPHORO-FLUORIDATE (DFP) BOUND TO ACETYLCHOLINESTERASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-05-15
Detector	RIGAKU RAXIS II
Spacegroup name	P 31 2 1
Unit cell lengths	112.636, 112.636, 136.881
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.300
R-factor	0.186 *
Rwork	0.186
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ace
RMSD bond length	0.019
RMSD bond angle	1.900
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS (0.4)
Refinement software	CNS (0.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.070 *	0.410 *
Total number of observations	278106 *
Number of reflections	42410 *
Completeness [%]	94.2 *	66.3 *
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.8	4 *	pH 5.8, temperature 277K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	PEG 200
2	1	1	MES

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	PEG200	35-40 (%(w/v))
3	1	reservoir	MES	0.15 (M)
4	1	reservoir		0.05 (M)