28MT

Crystal structure of wild-type persulfide dioxygenase-rhodanese fusion CstB from Staphylococcus aureus: truncated structure - persulfidated 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	114.783, 114.783, 132.964
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.890 - 1.950
R-factor	0.1805
Rwork	0.178
R-free	0.22440
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.679
Data reduction software	autoPROC (20250717)
Data scaling software	pointless (1.14.2)
Phasing software	PHASER (2.8.3)
Refinement software	BUSTER (2.10.4 (17-JUL-2025))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.890	2.270
High resolution limit [Å]	1.950	1.950
Rmerge	0.149	0.933
Rmeas	0.162	1.014
Rpim	0.063	0.392
Number of reflections	32247	1612
<I/σ(I)>	8.8	2.2
Completeness [%]	49.3	6.9
Redundancy	6.5	6.4
CC(1/2)	0.990	0.690

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 pH 6.8