1I1Q

STRUCTURE OF THE COOPERATIVE ALLOSTERIC ANTHRANILATE SYNTHASE FROM SALMONELLA TYPHIMURIUM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	293
Detector technology	CCD
Detector	ADSC
Wavelength(s)	0.9220, 1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	117.000, 101.700, 67.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.660 - 1.900
R-factor	0.219
Rwork	0.219
R-free	0.24600
Structure solution method	RIGID BODY REFINEMENT
Starting model (for MR)	SELENOMETHIONYL TRPE SOLVED BY MAD
RMSD bond length	0.005
RMSD bond angle	23.800 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.851)
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.980
High resolution limit [Å]	1.900	1.900
Rmerge	0.045	0.204
Number of reflections	64243
<I/σ(I)>	26.45	2.59
Completeness [%]	94.4	62.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5		Potassium phosphate, PEG 8000, EDTA, DTT, pH 7.5
1	Vapor diffusion, hanging drop *	7.5		Potassium phosphate, PEG 8000, EDTA, DTT, pH 7.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	14 (mg/ml)
2	1	drop	dithiothreitol	2 (mM)
3	1	reservoir		50 (mM)
4	1	reservoir	PEG8000	10-20 (%(w/v))
5	1	reservoir	EDTA	0.1 (mM)
6	1	reservoir	dithiothreitol	2 (mM)