3L2I

1.85 Angstrom Crystal Structure of the 3-Dehydroquinate Dehydratase (aroD) from Salmonella typhimurium LT2.

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	2009-12-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	36.919, 76.909, 171.854
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.640 - 1.850
R-factor	0.16982
Rwork	0.168
R-free	0.21384
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gqn
RMSD bond length	0.016
RMSD bond angle	1.526
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	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.077	0.355
Number of reflections	42861
<I/σ(I)>	21.3	4.1
Completeness [%]	100.0	99.8
Redundancy	6.5	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	295	Protein solution: 7.5 mG/mL, 0.25M Sodium Chloride, 0.01M Tris-HCL (pH 8.3); Screen solution: ANL-2, drop D3; 0.2M Magnesium Chloride, 20% PEG 3350. , VAPOR DIFFUSION, SITTING DROP, temperature 295K