8Q9Y

The structure of thiocyanate dehydrogenase from Pelomicrobium methylotrophicum in complex with inhibitor thiourea at 1.10 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	66.710, 96.670, 147.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.170 - 1.100
R-factor	0.10814
Rwork	0.107
R-free	0.12460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.969
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	1.150
High resolution limit [Å]	1.100	10.000	1.100
Rmerge	0.025	0.013	0.321
Rmeas	0.030	0.016	0.395
Number of reflections	357145	442	45383
<I/σ(I)>	17.52
Completeness [%]	93.0
Redundancy	2.8
CC(1/2)	1.000	0.999	0.854

Crystallization Conditions

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