3DIE

Domain swapping of Staphylococcus Aureus thioredoxin W28A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	298
Detector technology	CCD
Collection date	2007-04-01
Detector	MAR CCD 165 mm
Wavelength(s)	0.8152
Spacegroup name	P 21 21 2
Unit cell lengths	88.703, 84.451, 34.699
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.200 - 1.850
R-factor	0.193
Rwork	0.192
R-free	0.22000
RMSD bond length	0.013
RMSD bond angle	1.648
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall
Low resolution limit [Å]	61.200
High resolution limit [Å]	1.850
Rmerge	0.112
Number of reflections	22762
<I/σ(I)>	11.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	30%(v/v) Polyethylene glycol 400, 0.1M sodium acetate pH 4.6, 0.1M cadmium chloride, vapor diffusion, hanging drop, temperature 293K