3R75

Crystal structure of 2-amino-2-desoxyisochorismate synthase (ADIC) synthase PhzE from Burkholderia lata 383 in complex with benzoate, pyruvate, glutamine and contaminating Zn2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	259.710, 94.512, 53.546
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.625 - 2.100
R-factor	0.1495
Rwork	0.147
R-free	0.19960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.876
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0077)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.625		2.200
High resolution limit [Å]	2.100	20.000	2.100
Rmerge	0.051		0.235
Number of reflections	77637		19027
<I/σ(I)>	12.39		3.74
Completeness [%]	98.3		98.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	276	0.1 M HEPES, 0.2 M Mg-chloride, 22% isopropanol, pre-incubation on ice for 30' with 50 mM Mg-chloride, 20 mM glutamine, 20 mM chorismate, streak-seeding, pH 7.1, vapor diffusion, hanging drop, temperature 276K