3LWZ

1.65 Angstrom Resolution Crystal Structure of Type II 3-Dehydroquinate Dehydratase (aroQ) from Yersinia pestis

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	2010-02-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	H 3
Unit cell lengths	90.587, 90.587, 216.500
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.380 - 1.650
R-factor	0.15068
Rwork	0.149
R-free	0.18186
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uqr
RMSD bond length	0.012
RMSD bond angle	1.319
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	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.057	0.367
Number of reflections	79780
<I/σ(I)>	20.4	2.6
Completeness [%]	99.9	98.5
Redundancy	3.8	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	Protein solution: 5.3 mg/mL, 0.5M Sodium chloride, 0.01M TRIS-HCl pH 8.3; Screen solution: ANL-2, D1, 0.17M Sodim Acetate, 0.085M TRIS HCl pH 8.5, 25.5% PEG 4000, 15% Glycerol., VAPOR DIFFUSION, SITTING DROP, temperature 295K