1QIG

SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT NINE TIME POINTS (POINT D) 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	112.049, 112.049, 137.822
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.530 - 2.300
R-factor	0.203
Rwork	0.203
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vxr
RMSD bond length	0.008
RMSD bond angle	23.200 *
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]	35.530
High resolution limit [Å]	2.300
Rmerge	0.054 *
Number of reflections	44671
Completeness [%]	99.1	99.4 *
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)