2WG1

TERNARY COMPLEX OF THE AGED CONJUGATE OF TORPEDO CALIFORNICA ACEYLCHOLINESTERASE WITH SOMAN AND 2-PAM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-04-06
Detector	ADSC CCD
Spacegroup name	P 31 2 1
Unit cell lengths	111.910, 111.910, 137.170
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.200
R-factor	0.168
Rwork	0.166
R-free	0.21180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ea5
RMSD bond length	0.013
RMSD bond angle	1.390
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.700	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.080	0.500
Number of reflections	50657
<I/σ(I)>	16.1	3.3
Completeness [%]	99.5	99.4
Redundancy	5.5	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.8	277	ACHE WAS CRYSTALLIZED IN 34% PEG200, 150 MM MES, PH 6, 4 DEG. C. THE CRYSTAL WAS SOAKED FOR 2 HOURS IN 1.3 MM SOMAN, AT PH 6, 4 DEG C. THEN FOR 22 HOURS IN 10 MM 2-PAM, AT PH 6, 4 DEG C.. THEN FLASH-COOLED IN LN2.