8P3L

The structure of thiocyanate dehydrogenase mutant form with Thr 169 replaced by Ala from Thioalkalivibrio paradoxus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	KURCHATOV SNC BEAMLINE K4.4
Synchrotron site	KURCHATOV SNC
Beamline	K4.4
Temperature [K]	100
Detector technology	CCD
Collection date	2019-12-03
Detector	MAR CCD 165 mm
Wavelength(s)	0.793120
Spacegroup name	P 1 21 1
Unit cell lengths	90.810, 162.240, 90.760
Unit cell angles	90.00, 119.74, 90.00

Refinement procedure

Resolution	81.120 - 1.800
R-factor	0.18986
Rwork	0.186
R-free	0.25409
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	3.001
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]	81.120	81.120	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.252	0.073	1.187
Rmeas	0.273	0.079	1.290
Number of reflections	208077	2404	14719
<I/σ(I)>	6.57
Completeness [%]	98.8
Redundancy	6.7
CC(1/2)	0.987	0.997	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		288	0.2 M (NH4)2SO4, 0.1 M Bis-Tris, pH5.5, 25% PEG 3350