4GUI

1.78 Angstrom Crystal Structure of the Salmonella enterica 3-Dehydroquinate Dehydratase (aroD) in Complex with Quinate

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	2012-07-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
Unit cell lengths	48.669, 74.427, 63.135
Unit cell angles	90.00, 100.57, 90.00

Refinement procedure

Resolution	28.660 - 1.780
R-factor	0.16079
Rwork	0.159
R-free	0.18801
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l2i
RMSD bond length	0.008
RMSD bond angle	1.351
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.810
High resolution limit [Å]	1.780	1.780
Rmerge	0.056	0.314
Number of reflections	41378
<I/σ(I)>	17.5	2.4
Completeness [%]	97.2	99.3
Redundancy	3	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	300	protein: 7.5 mg/mL in 0.5 M sodium shikimate, 0.01 M Tris-HCl, crystallization condition: Qiagen PEG II B8 (0.01 M nickel chloride, 0.1 M Tris, pH 8.5, 20% w/v PEG2000 MME), crystal incubated in and frozen from 5 M sodium quinate, VAPOR DIFFUSION, SITTING DROP, temperature 300K