3DML

Crystal structure of the periplasmic thioredoxin SoxS from Paracoccus pantotrophus (reduced form)

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2006-09-22
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.95369, 0.97833, 0.97838, 1.0332
Spacegroup name	P 31 2 1
Unit cell lengths	80.909, 80.909, 33.212
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.710 - 1.900
R-factor	0.15668
Rwork	0.154
R-free	0.20124
Structure solution method	MAD
RMSD bond length	0.012
RMSD bond angle	1.512
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	Auto-Rickshaw
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.710	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.083	0.447
Number of reflections	9998
<I/σ(I)>	30.87	6.36
Completeness [%]	99.3	97.9
Redundancy	6.3	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	291	0.1M citrate, 0.4M sodium phosphate, 0.4M potassium phosphate, 3% (w/v) glucose, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 291K