8Z75

The structure of non-activated thiocyanate dehydrogenase from Pelomicrobium methylotrophicum (pmTcDH)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17UM
Synchrotron site	SSRF
Beamline	BL17UM
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-08
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9792
Spacegroup name	C 2 2 21
Unit cell lengths	97.990, 101.950, 276.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.040 - 1.450
R-factor	0.16809
Rwork	0.167
R-free	0.19625
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8q9x
RMSD bond length	0.016
RMSD bond angle	2.259
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	1.500
High resolution limit [Å]	1.450	10.000	1.450
Rmerge	0.068	0.034	1.014
Rmeas	0.071	0.035	1.055
Number of reflections	243938	830	23220
<I/σ(I)>	20.31
Completeness [%]	99.5
Redundancy	13.1
CC(1/2)	0.999	0.999	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		288	0.1 M HEPES, pH 7.5, 21% PEG 8000, 8% Ethylene glycol