8YU6

The structure of thiocyanate dehydrogenase mutant with the H447Q substitution from Pelomicrobium methylotrophicum (pmTcDH H447Q), activated by crystal soaking with 1mM CuCl2 and 1 mM sodium ascorbate

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)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	66.760, 96.300, 148.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.850 - 1.550
R-factor	0.16588
Rwork	0.164
R-free	0.19526
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.068
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	1.600
High resolution limit [Å]	1.550	10.000	1.550
Rmerge	0.125	0.034	1.857
Rmeas	0.137	0.037	2.018
Number of reflections	138679	603	12398
<I/σ(I)>	13.32
Completeness [%]	99.5
Redundancy	6.5
CC(1/2)	0.998	0.997	0.503

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		288	0.1M HEPES, pH 7.5, 20% PEG 8000, 8% Ethylene glycol