3TRF

Structure of a shikimate kinase (aroK) from Coxiella burnetii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-28
Detector	MAR CCD 165 mm
Wavelength(s)	0.979
Spacegroup name	P 65 2 2
Unit cell lengths	98.429, 98.429, 157.071
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.703 - 2.600
R-factor	0.2087
Rwork	0.205
R-free	0.27020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kag
RMSD bond length	0.003
RMSD bond angle	0.702
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.061	0.042	0.390
Number of reflections	20447
<I/σ(I)>	10.8
Completeness [%]	98.5	87.9	92.6
Redundancy	13.2	11.5	8.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	20% PEG3350, 0.2 M potassium sulfate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K