8YU5

The structure of non-activated thiocyanate dehydrogenase mutant with the H447Q substitution from Pelomicrobium methylotrophicum (pmTcDH H447Q)

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	66.770, 96.440, 147.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.880 - 1.450
R-factor	0.15074
Rwork	0.150
R-free	0.17314
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.018
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	0.061	0.028	0.560
Rmeas	0.066	0.030	0.609
Number of reflections	164827	596	15522
<I/σ(I)>	19.01
Completeness [%]	97.6
Redundancy	6.7
CC(1/2)	0.999	0.999	0.865

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