6I3Q

The structure of thiocyanate dehydrogenase from Thioalkalivibrio paradoxus complex with acetate ions.

Replaces:  5F30

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97242
Spacegroup name	P 1 21 1
Unit cell lengths	90.960, 162.700, 90.938
Unit cell angles	90.00, 119.93, 90.00

Refinement procedure

Resolution	45.480 - 1.450
R-factor	0.143
Rwork	0.142
R-free	0.16500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	IN-HOUSE SAD STRUCTURE
RMSD bond length	0.013
RMSD bond angle	1.717
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.000	1.500
High resolution limit [Å]	1.450	1.450
Rmerge	0.080	0.630
Number of reflections	392121
<I/σ(I)>	9.2	2
Completeness [%]	97.0	98
Redundancy	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	PROTEIN SOLUTION: 10 MG/ML PROT., 25 0.17 M AMMONIUM ACETATE, 0.085 M TRI-SODIUM CITRATE (PH 5.6), 25.5 % W/V PEG 4000, 15 % GLYCEROL. V1/V2=1/1, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K