5VE3

Crystal structure of wild-type persulfide dioxygenase-rhodanese fusion protein from Burkholderia phytofirmans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	63.689, 108.333, 119.616
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.598 - 1.793
R-factor	0.1616
Rwork	0.161
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tp9
RMSD bond length	0.016
RMSD bond angle	1.266
Data reduction software	XDS
Data scaling software	XDS
Phasing software	BALBES
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.598	43.598	1.900
High resolution limit [Å]	1.790	5.340	1.790
Rmerge	0.119	0.045	1.429
Rmeas	0.124	0.047	1.505
Total number of observations	967249
Number of reflections	78090	3222	12212
<I/σ(I)>	14.55	46.33	1.36
Completeness [%]	99.6	99.6	97.5
Redundancy	12.386	11.429	9.991
CC(1/2)	0.999	0.999	0.615

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.2 M zinc acetate, 0.1 M MES, pH 6.0, 10% PEG8000, 5 mM thiosulfate