28MU

Crystal structure of wild-type persulfide dioxygenase-rhodanese fusion CstB from Staphylococcus aureus: truncated structure - sulfonated Cys20

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	2018-02-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 43 21 2
Unit cell lengths	115.283, 115.283, 133.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.770 - 1.910
R-factor	0.1723
Rwork	0.171
R-free	0.20150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.738
Data reduction software	autoPROC (20250717)
Data scaling software	pointless (1.14.2)
Phasing software	PHASER (2.8.3)
Refinement software	BUSTER (20250717)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.770	2.090
High resolution limit [Å]	1.910	1.910
Rmerge	0.104	1.504
Rpim	0.034	0.466
Number of reflections	55925	2796
<I/σ(I)>	12.5
Completeness [%]	95.7
Redundancy	10.1
CC(1/2)	0.990	0.634

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	20 % (V/V) PEG 3350 0.02 M Na/K Phosphate buffer pH 7.0