4GUG

1.62 Angstrom Crystal Structure of the Salmonella enterica 3-Dehydroquinate Dehydratase (aroD) E86A Mutant in Complex with Dehydroshikimate (Crystal Form #1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-03
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97850
Spacegroup name	P 1 21 1
Unit cell lengths	45.703, 64.266, 81.045
Unit cell angles	90.00, 93.89, 90.00

Refinement procedure

Resolution	29.860 - 1.620
R-factor	0.17531
Rwork	0.173
R-free	0.20827
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l2i
RMSD bond length	0.020
RMSD bond angle	1.971
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	1.650
High resolution limit [Å]	1.620	1.620
Rmerge	0.054	0.525
Number of reflections	57849
<I/σ(I)>	21.2	2.6
Completeness [%]	97.2	95
Redundancy	3.8	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	300	protein: 7.5 mg/mL in 0.5 M sodium chloride, 0.01 M Tris-HCl, pH 8.3, 3 mM dehydroquinic acid, crystallization condition: 0.19 M sodium chloride, 17.9% w/v PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 300K