6DEM

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

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	2016-03-19
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	P 62 2 2
Unit cell lengths	175.414, 175.414, 177.527
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.984 - 2.038
R-factor	0.1466
Rwork	0.146
R-free	0.17230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dek
RMSD bond length	0.013
RMSD bond angle	1.386
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]	48.210	2.070
High resolution limit [Å]	2.038	2.040
Rmerge	0.129	0.913
Rmeas	0.135	0.960
Rpim	0.040	0.293
Number of reflections	102110	4701
<I/σ(I)>	15.6	2.6
Completeness [%]	99.7	94.3
Redundancy	21.7	19

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 bensulfuron methyl