5HVN

3.0 Angstrom Crystal Structure of 3-dehydroquinate Synthase (AroB) from Francisella tularensis in Complex with NAD.

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 63 2 2
Unit cell lengths	178.978, 178.978, 96.219
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.830 - 3.000
R-factor	0.15911
Rwork	0.157
R-free	0.19223
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eks
RMSD bond length	0.011
RMSD bond angle	1.649
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MoRDa
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.050
High resolution limit [Å]	3.000	3.000
Rmerge	0.067	0.814
Number of reflections	18744
<I/σ(I)>	40.4	3.3
Completeness [%]	99.8	100
Redundancy	11.6	11.9
CC(1/2)	0.887

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.3	295	Protein: 7.5 mg/ml, 0.5 M NaCl, 0.1M Tris-HCl (pH 8.3); Condition:0.2M Sodium Formate, 0.1 M Sodium Acetate (pH 5.3).