8P3M

The structure of thiocyanate dehydrogenase mutant form with Lys 281 replaced by Ala from Thioalkalivibrio paradoxus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000000
Spacegroup name	P 1 21 1
Unit cell lengths	98.150, 142.420, 294.400
Unit cell angles	90.00, 90.07, 90.00

Refinement procedure

Resolution	49.120 - 2.070
R-factor	0.1816
Rwork	0.179
R-free	0.23365
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	2.816
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]	49.120	49.120	2.100
High resolution limit [Å]	2.070	10.000	2.070
Rmerge	0.125	0.035	0.813
Rmeas	0.153	0.043	0.993
Number of reflections	485243	4362	20586
<I/σ(I)>	6.91
Completeness [%]	98.8
Redundancy	2.92
CC(1/2)	0.991	0.997	0.408

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		288	0.5 M (NH4)2SO4, 0.1 M Sodium citrate tribasic dihydrate, pH 5.6, 0.7 M Li2SO4