3IXR

Crystal Structure of Xylella fastidiosa PrxQ C47S Mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	110
Detector technology	CCD
Collection date	2008-03-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.549
Spacegroup name	P 21 21 21
Unit cell lengths	38.973, 39.743, 99.836
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.830 - 1.600
R-factor	0.19836
Rwork	0.196
R-free	0.24669
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e2y
RMSD bond length	0.028
RMSD bond angle	2.354
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.700	1.640
High resolution limit [Å]	1.600	1.600
Number of reflections	19697
<I/σ(I)>	6.3	6.1
Completeness [%]	98.0	95.46
Redundancy	13.3	13.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	Crystallized in presence of 10 mM DTT. The optimal condition was obtained with the reservoir solution comprising 0.1 M Hepes-NaOH (pH 7.5) and 20% PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 293K