6G50

The structure of thiocyanate dehydrogenase from Thioalkalivibrio paradoxus as isolated.

Replaces:  5F30

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98400
Spacegroup name	P 1 21 1
Unit cell lengths	90.630, 162.280, 90.570
Unit cell angles	90.00, 119.51, 90.00

Refinement procedure

Resolution	45.310 - 1.650
R-factor	0.14699
Rwork	0.143
R-free	0.20716
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5F30
RMSD bond length	0.016
RMSD bond angle	1.901
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.400	1.700
High resolution limit [Å]	1.650	1.650
Rmeas	0.098	0.790
Number of reflections	691361	22515
<I/σ(I)>	9.2	1.65
Completeness [%]	97.3	96.8
Redundancy	2.6
CC(1/2)	0.996	0.510

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	290	PRECIPITANT SOLUTION: 0.2 M lithium sulfate, 0.1 M BIS-TRIS, pH 5.5, 25% w/v PEG 3350. Protein solution: TcDH 10 mg/ml 25 mM borate, pH 9.5