6DER

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

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	2017-11-04
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 62 2 2
Unit cell lengths	173.806, 173.806, 176.598
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.824 - 2.126
R-factor	0.1486
Rwork	0.148
R-free	0.16630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dek
RMSD bond length	0.005
RMSD bond angle	0.958
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]	48.260	2.160
High resolution limit [Å]	2.126	2.126
Rmerge	0.093	0.817
Rmeas	0.098	0.858
Rpim	0.029	0.260
Number of reflections	88099	4185
<I/σ(I)>	18.7	2.9
Completeness [%]	99.7	94.4
Redundancy	21.7	19.7

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 sodium sulfate, 1 mM metosulam