3R76

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

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	2009-12-11
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	258.166, 97.792, 53.988
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.660 - 2.600
R-factor	0.1665
Rwork	0.163
R-free	0.22500
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3r75
RMSD bond length	0.016
RMSD bond angle	1.572
Data scaling software	XSCALE
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.664		2.700
High resolution limit [Å]	2.600	20.000	2.600
Rmerge	0.060	0.024	0.357
Number of reflections	43071	113	4557
<I/σ(I)>	17.71	33.49	4.45
Completeness [%]	99.8	88.3	100

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, VAPOR DIFFUSION, HANGING DROP