9RDN

Sulfur Oxygenase Reductase from Thioalkalivibrio paradoxus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-11
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.7373
Spacegroup name	I 2 3
Unit cell lengths	278.028, 278.028, 278.028
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.260 - 2.850
Rwork	0.163
R-free	0.22280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.907
Data reduction software	XDS (V. Jun 1, 2017)
Data scaling software	XDS (V. Jun 1, 2017)
Phasing software	MoRDa (1.6.01)
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.260	3.010
High resolution limit [Å]	2.850	2.850
Rmeas	0.311	0.082
Rpim	0.073	0.293
Number of reflections	162113	16223
<I/σ(I)>	13.99	0.87
Completeness [%]	99.9	99.9
Redundancy	17.9
CC(1/2)	0.990	0.315

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.9 M sodium acetate and 0.1 M sodium cacodylate, pH 6.5