6DES

Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the herbicide propoxycarbazone

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	2016-04-08
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 62 2 2
Unit cell lengths	175.775, 175.775, 177.338
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.686 - 2.402
R-factor	0.1347
Rwork	0.134
R-free	0.16470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dek
RMSD bond length	0.006
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.270	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.149	0.871
Rpim	0.032	0.317
Number of reflections	63279	4339
<I/σ(I)>	26.1	3
Completeness [%]	99.9	98.5
Redundancy	21.9	21.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	1 mM FAD, 1 mM ThDP, 5 mM MgCl2, 5 mM DTT, 3 mM sodium pyruvate, 1 M Na/K tartrate, 0.1 M CHES, and 0.2 M ammonium sulfate, 1 mM propoxycarbazone