6QJC

Dimethyl disulfide inhibited sulfur oxygenase reductase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-07
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9795
Spacegroup name	P 63 2 2
Unit cell lengths	158.400, 158.400, 227.960
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	79.200 - 1.700
R-factor	0.165
Rwork	0.165
R-free	0.18770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cb2
RMSD bond length	0.011
RMSD bond angle	1.064
Data reduction software	XDS (VERSION March 1, 2015)
Data scaling software	XDS (VERSION March 1, 2015)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	111.500	1.740
High resolution limit [Å]	1.700	1.700
Rmeas	0.350
Rpim	0.030
Number of reflections	183638
<I/σ(I)>	20.7
Completeness [%]	99.9
Redundancy	14.4
CC(1/2)	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	293	0.1 M sodium cacodylate, pH 6.1; 1.4 M sodium acetate