3D4T

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OXFORD DIFFRACTION ENHANCED ULTRA
Temperature [K]	100
Detector technology	CCD
Collection date	2006-03-07
Detector	OXFORD ONYX CCD
Spacegroup name	P 31 2 1
Unit cell lengths	81.000, 81.000, 33.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	12.040 - 2.050
R-factor	0.17681
Rwork	0.175
R-free	0.21637
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	derived from SoxS MAD data
RMSD bond length	0.013
RMSD bond angle	1.608
Data reduction software	CrysalisPro
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	12.040	2.160
High resolution limit [Å]	2.050	2.050
Rmerge	0.125	0.500
Number of reflections	7981
<I/σ(I)>	36.02	6.15
Completeness [%]	99.5	100
Redundancy	33.61	19.65

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	291	0.1M citrate, 0.4M sodium phosphate, 0.4M potassium phosphate, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 291K