8Q9X

The structure of thiocyanate dehydrogenase from Pelomicrobium methylotrophicum with molecular oxygen at 1.05 A resolution

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	2021-07-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.7
Spacegroup name	P 21 21 21
Unit cell lengths	66.840, 96.570, 147.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.930 - 1.050
R-factor	0.10933
Rwork	0.108
R-free	0.12583
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.865
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.100
High resolution limit [Å]	1.050	10.000	1.050
Rmerge	0.059	0.032	0.808
Rmeas	0.064	0.036	0.875
Number of reflections	441007	601	56997
<I/σ(I)>	14.21
Completeness [%]	99.9
Redundancy	6.8
CC(1/2)	0.999	0.999	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		288	0.2 M sodium formate, 20% PEG 3350