1N0H

Crystal Structure of Yeast Acetohydroxyacid Synthase in Complex with a Sulfonylurea Herbicide, Chlorimuron Ethyl

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-D
Synchrotron site	APS
Beamline	14-BM-D
Temperature [K]	100
Detector technology	CCD
Collection date	2002-07-25
Detector	ADSC QUANTUM 4
Wavelength(s)	1.00
Spacegroup name	P 4 2 2
Unit cell lengths	153.976, 153.976, 178.298
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.700 - 2.800
R-factor	0.168
Rwork	0.163
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jsc
RMSD bond length	0.006
RMSD bond angle	22.100 *
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.700	2.910
High resolution limit [Å]	2.800	2.800
Rmerge	0.091	0.269
Total number of observations	571130 *
Number of reflections	52457	4769 *
<I/σ(I)>	10.4	3.7
Completeness [%]	97.8	81.5
Redundancy	10.9	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	290	POTASSIUM PHOSPHATE, THIAMINE DIPHOSPHATE, FAD, MAGNESIUM CHLORIDE, DTT, CHLORIMURON ETHYL, TRIS-HCL, LITHIUM SULFATE, SODIUM POTASSIUM TARTRATE, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ThDP	1 (mM)
2	1	reservoir		1 (mM)
3	1	reservoir	FAD	1 (mM)
4	1	reservoir	CE	1 (mM)
5	1	reservoir	dithiothreitol	5 (mM)
6	1	reservoir	potassium phosphate	0.2 (M)	pH7.0
7	1	reservoir	Tris-HCl	0.1 (M)	pH7.0
8	1	reservoir		0.2 (M)
9	1	reservoir	sodium potassium tartrate	0.9 (M)