3S42

Crystal Structure of the 3-Dehydroquinate Dehydratase (aroD) from Salmonella enterica Typhimurium LT2 with Malonate and Boric Acid at the Active Site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	36.562, 72.569, 171.353
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.560 - 1.450
R-factor	0.14515
Rwork	0.144
R-free	0.17527
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l20
RMSD bond length	0.025
RMSD bond angle	2.200
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.480
High resolution limit [Å]	1.450	1.450
Rmerge	0.068	0.276
Number of reflections	81850
<I/σ(I)>	20.7	4.3
Completeness [%]	99.6	95.2
Redundancy	5.6	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	300	0.5 M Sodium Chloride, 0.010 M Tris-HCl, Qiagen PACT B2, 0.1 M MIB Buffer (containing 0.025 M Sodium Malonate, 0.037 M Boric Acid, 0.025 M Imidazole), 25% (w/v) PEG 1500, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 300K