8C4L

Ferric-siderophore reduction in Shewanella biscestrii: Structural and functional characterization of SbiSIP reveals unforeseen specificity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 43 21 2
Unit cell lengths	82.441, 82.441, 250.852
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.710 - 1.860
R-factor	0.1694
Rwork	0.168
R-free	0.19950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.145
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	REFMAC (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.710	2.030
High resolution limit [Å]	1.860	1.860
Rmerge	0.051	0.746
Rmeas	0.056	0.820
Rpim	0.022	0.333
Number of reflections	49068	2453
<I/σ(I)>	19.3	2.2
Completeness [%]	93.7	15
Redundancy	6.5	5.7
CC(1/2)	1.000	0.819

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	1.8 M Ammonium sulfate with 0.01 M Cobalt(II) chloride hexahydrate and 0.1 M MES pH 6.5