2REM

Crystal Structure of oxidoreductase DsbA from Xylella fastidiosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-01-26
Detector	MAR CCD 165 mm
Wavelength(s)	1.4310
Spacegroup name	C 1 2 1
Unit cell lengths	200.117, 41.722, 79.807
Unit cell angles	90.00, 95.87, 90.00

Refinement procedure

Resolution	50.000 - 1.900
R-factor	0.185
Rwork	0.183
R-free	0.22400
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.288
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.074	0.479
Number of reflections	52143
<I/σ(I)>	7.3
Completeness [%]	99.7	98.3
Redundancy	3.5	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	30% PEG 4000, 0.1M acetate chloride, Guanidine Hydrochloride, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	5	293	30% PEG 4000, 0.1M acetate chloride, Guanidine Hydrochloride, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K