3TR1

Structure of a 3-phosphoshikimate 1-carboxyvinyltransferase (aroA) 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	2011-03-03
Detector	MAR CCD 165 mm
Wavelength(s)	0.979
Spacegroup name	P 61 2 2
Unit cell lengths	94.026, 94.026, 233.086
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.947 - 2.000
R-factor	0.1793
Rwork	0.178
R-free	0.19490
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.070
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.030
High resolution limit [Å]	2.000	5.420	2.000
Rmerge	0.083	0.052	0.481
Number of reflections	76948
<I/σ(I)>	8.9
Completeness [%]	98.3	91.8	95.7
Redundancy	4.6	4.6	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	10.5	277	0.1M glycine pH 10.5, 0.2M lithium sulfate, 1.2M sodium hydrogen phosphate, 0.8M potassium dihydrogen phosphate, VAPOR DIFFUSION, SITTING DROP, temperature 277K