3ROI

2.20 Angstrom resolution structure of 3-phosphoshikimate 1-carboxyvinyltransferase (AroA) from Coxiella burnetii

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	2011-02-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	42.164, 116.408, 160.749
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.100 - 2.200
R-factor	0.19323
Rwork	0.191
R-free	0.24308
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rf5
RMSD bond length	0.011
RMSD bond angle	1.372
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	BALBES
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.200
Rmerge	0.070
Number of reflections	40980
<I/σ(I)>	51
Completeness [%]	100.0
Redundancy	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	295	7.5 mg/ml, 0.5 M NaCl, 0.01 Tris, JCSG+, B1 0.8 M Ammonium Sulfate, 0.1 M tri-Sodium Citrate, pH 4.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K