1QIM

SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT NINE TIME POINTS (POINT I) CAUSED BY INTENSE SYNCHROTRON RADIATION TO TORPEDO CALIFORNICA ACETYLCHOLINESTERASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	1999-03-01
Detector	ADSC QUANTUM 4
Spacegroup name	P 31 2 1
Unit cell lengths	112.220, 112.220, 138.121
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.730 - 3.000
R-factor	0.191
Rwork	0.191
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vxr
RMSD bond length	0.009
RMSD bond angle	22.800 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (0.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000 *
High resolution limit [Å]	3.000
Rmerge	0.086 *
Number of reflections	20415
Completeness [%]	98.8 *	99.2 *
Redundancy	2.1 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.8	4 *	30% PEG 200, 0.3 M MES, pH 5.8, temperature 292K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12 (mg/ml)
2	1	reservoir	PEG200	38 (%)
3	1	reservoir	MES	0.1 (M)