8Z76

The structure of thiocyanate dehydrogenase from Pelomicrobium methylotrophicum (pmTcDH), activated by crystals soaking with 1 mM CuCl2 during 6 months

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	97.800, 101.750, 276.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.790 - 1.800
R-factor	0.16994
Rwork	0.168
R-free	0.21728
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8q9x
RMSD bond length	0.014
RMSD bond angle	2.261
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	1.850
High resolution limit [Å]	1.800	10.000	1.800
Rmerge	0.101	0.033	1.126
Rmeas	0.110	0.036	1.217
Number of reflections	125833	816	9819
<I/σ(I)>	12.69
Completeness [%]	98.8
Redundancy	6.7
CC(1/2)	0.998	0.998	0.679

Crystallization Conditions

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