5WJ1

Crystal structure of Arabidopsis thaliana acetohydroxyacid synthase in complex with a triazolopyrimidine herbicide, penoxsulam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-09
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	P 64 2 2
Unit cell lengths	179.957, 179.957, 185.350
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.416 - 2.522
R-factor	0.1406
Rwork	0.140
R-free	0.16530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5k2o
RMSD bond length	0.003
RMSD bond angle	0.746
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.410	2.590
High resolution limit [Å]	2.520	2.520
Rmerge	0.134	0.700
Rpim	0.042	0.222
Number of reflections	59731	4350
<I/σ(I)>	16.1	3.3
Completeness [%]	99.9	94.8
Redundancy	21.5	20.1
CC(1/2)	0.900	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	290	Bis Tris propane, PEG 3350, FAD, ThDP, Magnesium chloride, DTT, Penoxsulam