6QKA

Di-tert-butyl Polysulfide inhibited sulfur oxygenase reductase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.850010
Spacegroup name	I 4
Unit cell lengths	161.913, 161.913, 153.901
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.951 - 2.100
R-factor	0.1634
Rwork	0.163
R-free	0.20330
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2cb2
RMSD bond length	0.008
RMSD bond angle	0.911
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	111.500	2.200
High resolution limit [Å]	2.100	2.100
Rmeas	0.168	1.778
Rpim	0.041	0.217
Number of reflections	227941
<I/σ(I)>	10.4	1.44
Completeness [%]	99.9	99.6
Redundancy	6.5	5.8
CC(1/2)	0.996	0.552

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	0.1 M sodium citrate pH 5.6, 1 M ammonium phosphate