6G5M

The structure of thiocyanate dehydrogenase from Thioalkalivibrio paradoxus complex with CU(I) ions.

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	2015-12-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	P 1 21 1
Unit cell lengths	90.640, 162.370, 90.710
Unit cell angles	90.00, 119.64, 90.00

Refinement procedure

Resolution	45.580 - 2.310
R-factor	0.13591
Rwork	0.132
R-free	0.20622
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f30
RMSD bond length	0.018
RMSD bond angle	2.145
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]	45.580	2.450
High resolution limit [Å]	2.310	2.310
Rmeas	0.101	0.548
Number of reflections	95620	14701
<I/σ(I)>	9.34	2.36
Completeness [%]	95.7	91
Redundancy	2.53	2.32
CC(1/2)	0.993	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	294	PROTEIN SOLUTION: 10 MG/ML PROTEIN, 25 MM BORATE BUFFER (PH 9.5) Reservoir solution: 0.2 sodium malonate pH 6.0, 20% w/v PEG 3350. Prior to data collection crystal additionally treated by a mixture of 0.2 mM Cu(2+) and 5 mM ascorbate to increase copper incorporation.