6M35

Crystal structure of sulfur oxygenase reductase from Sulfurisphaera tokodaii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.000
Spacegroup name	I 2 3
Unit cell lengths	299.806, 299.806, 299.806
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.680 - 1.730
R-factor	0.1629
Rwork	0.162
R-free	0.17920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cb2
RMSD bond length	0.012
RMSD bond angle	1.688
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.700	1.760
High resolution limit [Å]	1.730	1.730
Rmerge	0.126	2.112
Rpim	0.028	0.491
Number of reflections	460150	22755
<I/σ(I)>	17.4	1.8
Completeness [%]	100.0	100
Redundancy	20.7	19.5
CC(1/2)	0.999	0.626

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.1	293	1.2 M ammonium sulfate, 100 mM MES-NaOH (pH 6.1), 4% dioxane