28MY

Crystal structure of wild-type persulfide dioxygenase-rhodanese fusion CstB from Staphylococcus aureus: full-length structure - Cys201Ser/Cys408Ser double mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-21
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 43 21 2
Unit cell lengths	147.648, 147.648, 124.901
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	104.400 - 2.480
R-factor	0.1985
Rwork	0.197
R-free	0.23150
Structure solution method	SAD
RMSD bond length	0.002
RMSD bond angle	0.566
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]	104.400	3.010
High resolution limit [Å]	2.480	2.480
Rmerge	0.257	1.328
Rmeas	0.268	1.438
Rpim	0.074	0.529
Number of reflections	25782	1289
<I/σ(I)>	9.1	1.4
Completeness [%]	85.8	48.3
Redundancy	12.9	6.3
CC(1/2)	0.919	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	23 % (V/V) PEG 3350 0.1 M BisTris Propane pH 7.0 0.2 M Na.Citrate