5OEX

Complex with iodine ion for thiocyanate dehydrogenase from Thioalkalivibrio paradoxus

Replaces:  5F30

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.900
Spacegroup name	P 1 21 1
Unit cell lengths	69.820, 159.450, 91.000
Unit cell angles	90.00, 97.77, 90.00

Refinement procedure

Resolution	30.000 - 2.000
R-factor	0.15784
Rwork	0.156
R-free	0.19841
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5F30
RMSD bond length	0.019
RMSD bond angle	2.018
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]	30.000	2.050
High resolution limit [Å]	2.000	2.000
Rpim	0.155	0.861
Number of reflections	124180	9243
<I/σ(I)>	11.5	2.35
Completeness [%]	93.7	94.5
Redundancy	6	6
CC(1/2)	0.996	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	296	PROTEIN SOLUTION: 10 MG/ML PROTEIN, 25 MM BORATE BUFFER (PH 9.5). PRECIPITANT SOLUTION: 0.025 M AMMONIUM IODIDE, 20.0 % W/V PEG 3350. VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 296K