3M7W

Crystal Structure of Type I 3-Dehydroquinate Dehydratase (aroD) from Salmonella typhimurium LT2 in Covalent Complex with Dehydroquinate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-08
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	C 1 2 1
Unit cell lengths	184.334, 66.576, 128.230
Unit cell angles	90.00, 119.08, 90.00

Refinement procedure

Resolution	29.690 - 1.950
R-factor	0.157
Rwork	0.154
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l2i
RMSD bond length	0.012
RMSD bond angle	1.447
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.086	0.466
Number of reflections	99121
<I/σ(I)>	14.9	2.8
Completeness [%]	100.0	100
Redundancy	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.6	295	Protein solution: 7.5 mg/mL, 0.5M Sodium Chloride, 0.01M Tris-HCL (pH 8.3); Screen solution: ANL-2 (E7), 0.17M Ammonium acetate, 0.085M Sodium acetate (pH 4.6), 25.5% PEG 4000, 15% Glycerol; Soak: 5mM Dehydroquinic acid in screen solution for 20 min., VAPOR DIFFUSION, SITTING DROP, temperature 295K