1VXO

METHYLPHOSPHONYLATED ACETYLCHOLINESTERASE (AGED) OBTAINED BY REACTION WITH O-ETHYL-S-[2-[BIS(1-METHYLETHYL)AMINO]ETHYL] METHYLPHOSPHONOTHIOATE (VX)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	1999-03-04
Detector	BRANDEIS
Spacegroup name	P 31 2 1
Unit cell lengths	112.509, 112.509, 137.955
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.400
R-factor	0.194
Rwork	0.194
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ace
RMSD bond length	0.024
RMSD bond angle	24.000 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.490
High resolution limit [Å]	2.400	2.400
Number of reflections	38823
<I/σ(I)>	14.7	4
Completeness [%]	97.2	80.5
Redundancy	10.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6	4 *	Millard, C.B., (1999) Biochemistry, 38, 7032. *

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)