3OKF

2.5 Angstrom Resolution Crystal Structure of 3-Dehydroquinate Synthase (aroB) from Vibrio cholerae

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	2010-08-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 43 21 2
Unit cell lengths	80.140, 80.140, 262.965
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.620 - 2.500
R-factor	0.18379
Rwork	0.182
R-free	0.22280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3clh
RMSD bond length	0.009
RMSD bond angle	1.295
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	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.078	0.517
Number of reflections	30764
<I/σ(I)>	19.7	2.7
Completeness [%]	100.0	100
Redundancy	5.5	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	295	Protein: 3.5 mGr/mL 0.01M Tris-HCL pH 8.3, 1mM Dehydroquinate (DHQ); Screen: Classics II (B6), 0.49M Sodium phosphate, 0.91M Potassium phosphate, VAPOR DIFFUSION, SITTING DROP, temperature 295K