4UWQ

Crystal structure of the disulfide-linked complex of the thiosulfodyrolase SoxB with the carrier-protein SoxYZ from Thermus thermophilus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-28
Detector	ADSC CCD
Spacegroup name	P 1
Unit cell lengths	70.220, 115.950, 120.940
Unit cell angles	86.51, 83.21, 89.77

Refinement procedure

Resolution	59.810 - 3.280
R-factor	0.2696
Rwork	0.269
R-free	0.27470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ENTRIES 2WDF 1V8H AND AN UNPUBLISHED SOXY STRUCTURE
RMSD bond length	0.007
RMSD bond angle	0.840
Data reduction software	XDS (THROUGH XIA2)
Data scaling software	Aimless (THROUGH XIA2)
Phasing software	PHASER
Refinement software	BUSTER (2.10.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.810	3.370
High resolution limit [Å]	3.280	3.280
Rmerge	0.090	0.300
Number of reflections	112492
<I/σ(I)>	7.9	1.9
Completeness [%]	98.7	98.4
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.3		0.1M TRIS-HCL, 0.2M (NH4)2SO4, 8.55% PEG 8000, PH 8.3