4GUF

1.5 Angstrom Crystal Structure of the Salmonella enterica 3-Dehydroquinate Dehydratase (aroD) E86A Mutant

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	2012-04-02
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97850
Spacegroup name	P 1
Unit cell lengths	36.771, 45.552, 81.059
Unit cell angles	93.90, 101.41, 105.90

Refinement procedure

Resolution	29.430 - 1.500
R-factor	0.16783
Rwork	0.167
R-free	0.19121
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l2i
RMSD bond length	0.010
RMSD bond angle	1.467
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.056	0.434
Number of reflections	74606
<I/σ(I)>	13.9	2.7
Completeness [%]	95.0	90.2
Redundancy	2.3	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	300	protein: 7.5 mg/mL in 0.5 M sodium chloride, 0.01 M Tris-HCl, crystallization condition: Qiagen PEG E6 (0.2 M sodium chloride, 20% w/v PEG3350), pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 300K