1CFJ

METHYLPHOSPHONYLATED ACETYLCHOLINESTERASE (AGED) OBTAINED BY REACTION WITH O-ISOPROPYLMETHYLPHOSPHONOFLUORIDATE (GB, SARIN)

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	1997-07-01
Detector	BRANDEIS - B4
Spacegroup name	P 31 2 1
Unit cell lengths	111.395, 111.395, 136.623
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.600
Rwork	0.186
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ace
RMSD bond length	0.020 *
RMSD bond angle	24.200 *
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	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.090 *	0.170 *
Total number of observations	200755 *
Number of reflections	30011
<I/σ(I)>	10.3	2.2
Completeness [%]	97.4	99.3
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6	4 *	35-40% (W/V) PEG-200 0.15 M MES BUFFER PH 6, 0.05 M NACL, 4 DEG C , temperature 277.0K

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 (%(v/v))
3	1	reservoir	MES	0.15 (M)
4	1	reservoir		0.05 (M)