8Z77

The structure of thiocyanate dehydrogenase from Pelomicrobium methylotrophicum (pmTcDH), activated by crystals soaking with 1 mM CuCl2 and Na ascorbate during 12 hours

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU PhotonJet-S
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-26
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	98.087, 101.987, 276.799
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.710 - 2.000
R-factor	0.1769
Rwork	0.175
R-free	0.22198
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8q9x
RMSD bond length	0.018
RMSD bond angle	2.318
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.710	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.149	0.559
Rmeas	0.156	0.589
Rpim	0.043	0.179
Total number of observations	1212793	45717
Number of reflections	93349	4421
<I/σ(I)>	14.2	4.3
Completeness [%]	99.6
Redundancy	13	10.3
CC(1/2)	0.997	0.827

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