3IR4

1.2 Angstrom Crystal Structure of the Glutaredoxin 2 (grxB) from Salmonella typhimurium in complex with Glutathione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.07810
Spacegroup name	P 21 21 21
Unit cell lengths	41.240, 58.760, 87.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.870 - 1.200
R-factor	0.11808
Rwork	0.117
R-free	0.14426
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.502
Data reduction software	XDS
Data scaling software	XDS
Phasing software	CRANK
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.079	0.496
Number of reflections	66655
<I/σ(I)>	14.93	4.04
Completeness [%]	98.7	96.7
Redundancy	5.73	5.46

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	295	Protein solution: 0.3M Sodium chloride, 10mM HEPES (pH 7.5); Screen solution: 0.1M Sodium citrate (pH 5.6), 2M Ammonium sulphate, 0.2M Sodium-Potassium tartrate, 5mM Glutathione, 4% (w/v) Sucrose; Cryo solution: paratone, VAPOR DIFFUSION, HANGING DROP, temperature 295K